Chemical Components in the PDB

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0XX : Summary

Code

0XX

One-letter code

X

Molecule name

N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6 N1-[4-[[(3S)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]-N3-[4-[[(3R)-4-(oxidanylamino)-4-oxidanylidene-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide

Formula

C54 H66 N8 O14 S2

Formal charge

0

Molecular weight

1115.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
SMILES CACTVS 3.370 CC(C)ON([CH](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[CH](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(C(CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CC(C)ON([C@@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](N(OC(C)C)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)C(=O)NO)[S](=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCC[C@@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)NO)S(=O)(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48+

IUPAC InChI key

QTGQZAQZBAEHLR-WPVYDPPMSA-N
0XX

wwPDB Information

Atom count

144 (78 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



0XX : Atoms of Molecule

Total Number of Atoms: 144
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 -6.88 4.812 -1.013
2 C11 C C11 N Y N 0 -6.124 4.706 0.141
3 C12 C C12 N Y N 0 -6.687 4.196 1.297
4 C13 C C13 N Y N 0 -8.005 3.787 1.304
5 C19 C C19 N N N 0 -15.819 0.033 -2.229
6 C2 C C2 N Y N 0 -12.832 2.632 0.148
7 C20 C C20 R N N 0 -14.586 -0.515 0.765
8 C21 C C21 N N N 0 -15.923 -1.209 0.728
9 C23 C C23 N N N 0 -16.038 -1.405 -2.705
10 C24 C C24 N N N 0 -15.923 0.986 -3.422
11 C26 C C26 N N N 0 -13.475 -1.537 0.515
12 C27 C C27 N N N 0 -12.113 -0.858 0.676
13 C29 C C29 N N N 0 -9.757 -1.462 0.523
14 C3 C C3 N Y N 0 -12.269 3.141 -1.008
15 C30 C C30 N N N 0 -8.662 -2.468 0.277
16 C31 C C31 N N N 0 -7.3 -1.789 0.437
17 C32 C C32 N N N 0 -6.189 -2.811 0.187
18 C34 C C34 N N N 0 -3.753 -2.872 0.166
19 C37 C C37 N Y N 0 -2.437 -2.216 0.321
20 C38 C C38 N Y N 0 -1.266 -2.949 0.14
21 C39 C C39 N Y N 0 -0.03 -2.324 0.289
22 C4 C C4 N Y N 0 -10.951 3.55 -1.015
23 C40 C C40 N Y N 0 0.028 -0.969 0.623
24 C41 C C41 N Y N 0 -1.137 -0.248 0.801
25 C42 C C42 N Y N 0 -2.365 -0.86 0.649
26 C43 C C43 N N N 0 1.217 -3.094 0.099
27 C45 C C45 N N N 0 3.649 -3.251 0.055
28 C46 C C46 N N N 0 4.853 -2.333 0.274
29 C47 C C47 N N N 0 6.144 -3.13 0.078
30 C48 C C48 N N N 0 7.33 -2.226 0.294
31 C5 C C5 N Y N 0 -10.187 3.45 0.145
32 C50 C C50 N N N 0 9.734 -1.836 0.382
33 C51 C C51 N N N 0 11.025 -2.633 0.186
34 C54 C C54 S N N 0 12.229 -1.715 0.405
35 C57 C C57 N N N 0 11.295 -1.22 -2.751
36 C58 C C58 N N N 0 11.295 -2.62 -3.368
37 C59 C C59 N N N 0 11.241 -0.172 -3.865
38 C6 C C6 N Y N 0 -10.759 2.936 1.308
39 C63 C C63 N Y N 0 13.584 1.641 0.0040
40 C64 C C64 N Y N 0 14.173 1.632 1.256
41 C65 C C65 N Y N 0 15.416 2.202 1.441
42 C66 C C66 N Y N 0 16.073 2.797 0.366
43 C67 C C67 N Y N 0 15.473 2.809 -0.892
44 C68 C C68 N Y N 0 14.232 2.23 -1.066
45 C69 C C69 N Y N 0 17.407 3.418 0.56
46 C7 C C7 N Y N 0 -12.078 2.53 1.304
47 C70 C C70 N Y N 0 18.067 4.009 -0.516
48 C71 C C71 N Y N 0 19.305 4.589 -0.329
49 C72 C C72 N Y N 0 19.896 4.575 0.921
50 C73 C C73 N Y N 0 19.249 3.985 1.992
51 C74 C C74 N Y N 0 18.008 3.407 1.817
52 C75 C C75 N N N 0 13.498 -2.525 0.333
53 C8 C C8 N Y N 0 -8.769 3.888 0.144
54 C9 C C9 N Y N 0 -8.199 4.406 -1.017
55 H1 H H1 N N N 0 -12.862 3.218 -1.907
56 H10 H H10 N N N 0 15.108 -4.771 1.987
57 H11 H H11 N N N 0 12.154 -1.245 1.386
58 H12 H H12 N N N 0 13.766 2.238 -2.04
59 H13 H H13 N N N 0 15.978 3.269 -1.728
60 H14 H H14 N N N 0 17.503 2.947 2.654
61 H15 H H15 N N N 0 19.715 3.977 2.966
62 H16 H H16 N N N 0 20.867 5.027 1.062
63 H17 H H17 N N N 0 19.815 5.051 -1.161
64 H18 H H18 N N N 0 17.606 4.02 -1.493
65 H19 H H19 N N N 0 15.877 2.191 2.417
66 H2 H H2 N N N 0 -10.513 3.947 -1.919
67 H20 H H20 N N N 0 13.661 1.174 2.089
68 H21 H H21 N N N 0 10.424 -1.108 -2.105
69 H22 H H22 N N N 0 10.347 -0.329 -4.468
70 H23 H H23 N N N 0 11.212 0.825 -3.425
71 H24 H H24 N N N 0 12.125 -0.266 -4.495
72 H25 H H25 N N N 0 11.334 -3.366 -2.574
73 H26 H H26 N N N 0 10.387 -2.759 -3.954
74 H27 H H27 N N N 0 12.166 -2.732 -4.014
75 H28 H H28 N N N 0 11.054 -3.034 -0.827
76 H29 H H29 N N N 0 11.058 -3.454 0.902
77 H3 H H3 N N N 0 -10.171 2.856 2.21
78 H30 H H30 N N N 0 9.705 -1.435 1.395
79 H31 H H31 N N N 0 9.701 -1.015 -0.335
80 H32 H H32 N N N 0 8.717 -3.648 -0.054
81 H33 H H33 N N N 0 6.173 -3.531 -0.936
82 H34 H H34 N N N 0 6.177 -3.951 0.794
83 H35 H H35 N N N 0 4.824 -1.932 1.287
84 H36 H H36 N N N 0 4.82 -1.513 -0.443
85 H37 H H37 N N N 0 3.677 -3.652 -0.959
86 H38 H H38 N N N 0 3.682 -4.071 0.771
87 H39 H H39 N N N 0 2.454 -1.546 0.471
88 H4 H H4 N N N 0 -12.522 2.131 2.204
89 H40 H H40 N N N 0 -1.317 -3.997 -0.114
90 H41 H H41 N N N 0 0.985 -0.484 0.743
91 H42 H H42 N N N 0 -1.086 0.799 1.06
92 H43 H H43 N N N 0 -3.272 -0.291 0.79
93 H44 H H44 N N N 0 -4.836 -1.219 0.569
94 H45 H H45 N N N 0 -6.281 -3.207 -0.824
95 H46 H H46 N N N 0 -6.276 -3.626 0.906
96 H47 H H47 N N N 0 -7.209 -1.393 1.449
97 H48 H H48 N N N 0 -7.213 -0.974 -0.281
98 H49 H H49 N N N 0 -8.754 -2.864 -0.735
99 H5 H H5 N N N 0 -8.788 4.49 -1.918
100 H50 H H50 N N N 0 -8.749 -3.283 0.995
101 H51 H H51 N N N 0 -11.274 -2.753 0.214
102 H52 H H52 N N N 0 -12.021 -0.462 1.687
103 H53 H H53 N N N 0 -12.026 -0.043 -0.043
104 H54 H H54 N N N 0 -13.566 -1.933 -0.496
105 H55 H H55 N N N 0 -13.561 -2.352 1.234
106 H56 H H56 N N N 0 -14.443 -0.055 1.743
107 H57 H H57 N N N 0 -15.614 -2.305 2.392
108 H58 H H58 N N N 0 -17.639 -3.383 2.372
109 H59 H H59 N N N 0 -16.579 0.291 -1.491
110 H6 H H6 N N N 0 -5.092 5.024 0.139
111 H60 H H60 N N N 0 -15.884 2.016 -3.068
112 H61 H H61 N N N 0 -15.093 0.805 -4.105
113 H62 H H62 N N N 0 -16.865 0.816 -3.942
114 H63 H H63 N N N 0 -15.964 -2.084 -1.856
115 H64 H H64 N N N 0 -17.027 -1.492 -3.155
116 H65 H H65 N N N 0 -15.278 -1.663 -3.443
117 H66 H H66 N N N 0 -6.437 5.214 -1.912
118 H7 H H7 N N N 0 -6.093 4.119 2.196
119 H8 H H8 N N N 0 -8.443 3.39 2.208
120 H9 H H9 N N N 0 13.187 -3.518 2.06
121 N16 N N16 N N N 0 -14.543 0.517 -0.273
122 N22 N N22 N N N 0 -16.244 -2.106 1.682
123 N28 N N28 N N N 0 -11.049 -1.836 0.436
124 N33 N N33 N N N 0 -4.885 -2.161 0.341
125 N44 N N44 N N N 0 2.412 -2.488 0.243
126 N49 N N49 N N N 0 8.581 -2.715 0.172
127 N55 N N55 N N N 0 12.251 -0.681 -0.632
128 N76 N N76 N N N 0 13.792 -3.406 1.31
129 O14 O O14 N N N 0 -14.953 2.181 1.503
130 O15 O O15 N N N 0 -15.154 2.824 -0.904
131 O17 O O17 N N N 0 -14.523 0.147 -1.639
132 O23 O O23 N N N 0 -17.5 -2.758 1.647
133 O25 O O25 N N N 0 -16.711 -0.96 -0.159
134 O35 O O35 N N N 0 -3.815 -4.052 -0.12
135 O36 O O36 N N N 0 -9.475 -0.315 0.8
136 O52 O O52 N N N 0 1.165 -4.274 -0.187
137 O53 O O53 N N N 0 7.16 -1.059 0.577
138 O56 O O56 N N N 0 12.486 -1.037 -1.982
139 O61 O O61 N N N 0 11.431 1.527 -1.37
140 O62 O O62 N N N 0 11.372 0.898 1.049
141 O77 O O77 N N N 0 14.984 -4.167 1.242
142 O78 O O78 N N N 0 14.254 -2.385 -0.605
143 S1 S S1 N N N 0 -14.517 2.118 0.152
144 S60 S S60 N N N 0 12.0 0.905 -0.226



0XX : Chemical Bonds

Total Number of Bonds: 148
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C58 C57 C C sing 1.53 N N
2 C59 C57 C C sing 1.53 N N
3 C57 O56 C O sing 1.43 N N
4 O56 N55 O N sing 1.42 N N
5 O62 S60 O S doub 1.42 N N
6 O15 S1 O S doub 1.42 N N
7 O14 S1 O S doub 1.42 N N
8 N55 S60 N S sing 1.66 N N
9 N55 C54 N C sing 1.46 N N
10 C10 C9 C C doub 1.38 N Y
11 C10 C11 C C sing 1.38 N Y
12 C9 C8 C C sing 1.39 N Y
13 C70 C71 C C doub 1.38 N Y
14 C70 C69 C C sing 1.39 N Y
15 S60 C63 S C sing 1.76 N N
16 S60 O61 S O doub 1.42 N N
17 S1 C2 S C sing 1.76 N N
18 S1 N16 S N sing 1.66 N N
19 C71 C72 C C sing 1.38 N Y
20 C7 C2 C C doub 1.38 N Y
21 C7 C6 C C sing 1.38 N Y
22 C63 C68 C C doub 1.38 N Y
23 C63 C64 C C sing 1.38 N Y
24 C2 C3 C C sing 1.38 N Y
25 O78 C75 O C doub 1.21 N N
26 C68 C67 C C sing 1.38 N Y
27 C6 C5 C C doub 1.39 N Y
28 C3 C4 C C doub 1.38 N Y
29 O77 N76 O N sing 1.42 N N
30 C75 N76 C N sing 1.35 N N
31 C75 C54 C C sing 1.51 N N
32 C64 C65 C C doub 1.38 N Y
33 C54 C51 C C sing 1.53 N N
34 C4 C5 C C sing 1.39 N Y
35 C5 C8 C C sing 1.48 N N
36 C11 C12 C C doub 1.38 N Y
37 C67 C66 C C doub 1.39 N Y
38 C51 C50 C C sing 1.53 N N
39 C8 C13 C C doub 1.39 N Y
40 C65 C66 C C sing 1.39 N Y
41 C66 C69 C C sing 1.48 N N
42 C69 C74 C C doub 1.39 N Y
43 C12 C13 C C sing 1.38 N Y
44 N16 O17 N O sing 1.42 N N
45 N16 C20 N C sing 1.46 N N
46 C72 C73 C C doub 1.38 N Y
47 C50 N49 C N sing 1.46 N N
48 N49 C48 N C sing 1.35 N N
49 C19 O17 C O sing 1.43 N N
50 C19 C24 C C sing 1.53 N N
51 C19 C23 C C sing 1.53 N N
52 C74 C73 C C sing 1.38 N Y
53 C48 C47 C C sing 1.51 N N
54 C48 O53 C O doub 1.21 N N
55 C20 C21 C C sing 1.51 N N
56 C20 C26 C C sing 1.53 N N
57 C47 C46 C C sing 1.53 N N
58 N22 C21 N C sing 1.35 N N
59 N22 O23 N O sing 1.42 N N
60 C21 O25 C O doub 1.21 N N
61 C26 C27 C C sing 1.53 N N
62 C46 C45 C C sing 1.53 N N
63 C27 N28 C N sing 1.46 N N
64 C45 N44 C N sing 1.47 N N
65 N28 C29 N C sing 1.35 N N
66 O36 C29 O C doub 1.21 N N
67 N44 C43 N C sing 1.35 N N
68 C29 C30 C C sing 1.51 N N
69 O52 C43 O C doub 1.22 N N
70 C43 C39 C C sing 1.48 N N
71 C30 C31 C C sing 1.53 N N
72 C31 C32 C C sing 1.53 N N
73 C39 C38 C C doub 1.39 N Y
74 C39 C40 C C sing 1.4 N Y
75 C38 C37 C C sing 1.39 N Y
76 C40 C41 C C doub 1.38 N Y
77 C32 N33 C N sing 1.47 N N
78 C37 C34 C C sing 1.48 N N
79 C37 C42 C C doub 1.4 N Y
80 C41 C42 C C sing 1.38 N Y
81 N33 C34 N C sing 1.35 N N
82 C34 O35 C O doub 1.22 N N
83 C3 H1 C H sing 1.08 N N
84 C4 H2 C H sing 1.08 N N
85 C6 H3 C H sing 1.08 N N
86 C7 H4 C H sing 1.08 N N
87 C9 H5 C H sing 1.08 N N
88 C11 H6 C H sing 1.08 N N
89 C12 H7 C H sing 1.08 N N
90 C13 H8 C H sing 1.08 N N
91 N76 H9 N H sing 0.97 N N
92 O77 H10 O H sing 0.97 N N
93 C54 H11 C H sing 1.09 N N
94 C68 H12 C H sing 1.08 N N
95 C67 H13 C H sing 1.08 N N
96 C74 H14 C H sing 1.08 N N
97 C73 H15 C H sing 1.08 N N
98 C72 H16 C H sing 1.08 N N
99 C71 H17 C H sing 1.08 N N
100 C70 H18 C H sing 1.08 N N
101 C65 H19 C H sing 1.08 N N
102 C64 H20 C H sing 1.08 N N
103 C57 H21 C H sing 1.09 N N
104 C59 H22 C H sing 1.09 N N
105 C59 H23 C H sing 1.09 N N
106 C59 H24 C H sing 1.09 N N
107 C58 H25 C H sing 1.09 N N
108 C58 H26 C H sing 1.09 N N
109 C58 H27 C H sing 1.09 N N
110 C51 H28 C H sing 1.09 N N
111 C51 H29 C H sing 1.09 N N
112 C50 H30 C H sing 1.09 N N
113 C50 H31 C H sing 1.09 N N
114 N49 H32 N H sing 0.97 N N
115 C47 H33 C H sing 1.09 N N
116 C47 H34 C H sing 1.09 N N
117 C46 H35 C H sing 1.09 N N
118 C46 H36 C H sing 1.09 N N
119 C45 H37 C H sing 1.09 N N
120 C45 H38 C H sing 1.09 N N
121 N44 H39 N H sing 0.97 N N
122 C38 H40 C H sing 1.08 N N
123 C40 H41 C H sing 1.08 N N
124 C41 H42 C H sing 1.08 N N
125 C42 H43 C H sing 1.08 N N
126 N33 H44 N H sing 0.97 N N
127 C32 H45 C H sing 1.09 N N
128 C32 H46 C H sing 1.09 N N
129 C31 H47 C H sing 1.09 N N
130 C31 H48 C H sing 1.09 N N
131 C30 H49 C H sing 1.09 N N
132 C30 H50 C H sing 1.09 N N
133 N28 H51 N H sing 0.97 N N
134 C27 H52 C H sing 1.09 N N
135 C27 H53 C H sing 1.09 N N
136 C26 H54 C H sing 1.09 N N
137 C26 H55 C H sing 1.09 N N
138 C20 H56 C H sing 1.09 N N
139 N22 H57 N H sing 0.97 N N
140 O23 H58 O H sing 0.97 N N
141 C19 H59 C H sing 1.09 N N
142 C24 H60 C H sing 1.09 N N
143 C24 H61 C H sing 1.09 N N
144 C24 H62 C H sing 1.09 N N
145 C23 H63 C H sing 1.09 N N
146 C23 H64 C H sing 1.09 N N
147 C23 H65 C H sing 1.09 N N
148 C10 H66 C H sing 1.08 N N



0XX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0XX 4h1q Open in New Window Bound ligand 2 1