Chemical Components in the PDB

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0ZD : Summary

Code

0ZD

One-letter code

X

Molecule name

N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,2'R)-2,2'-(benzene-1,3-diylbis{carbonyliminoethane-2,1-diyl[(biphenyl-4-ylsulfonyl)imino]})bis(3-methylbutanoic acid) (non-preferred name)
OpenEye OEToolkits 1.7.6 (2R)-3-methyl-2-[2-[[3-[2-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-(4-phenylphenyl)sulfonyl-amino]ethylcarbamoyl]phenyl]carbonylamino]ethyl-(4-phenylphenyl)sulfonyl-amino]butanoic acid

Formula

C46 H50 N4 O10 S2

Formal charge

0

Molecular weight

883.04 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)O)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
SMILES CACTVS 3.370 CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([CH](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)O)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)O)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1

IUPAC InChI key

JEFGHXXQQOIPKU-NCRNUEESSA-N
0ZD

wwPDB Information

Atom count

112 (62 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



0ZD : Atoms of Molecule

Total Number of Atoms: 112
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O62 O O62 N N N 0 -7.572 -4.896 -0.421
2 C60 C C60 N N N 0 -7.125 -3.646 -0.617
3 O61 O O61 N N N 0 -6.094 -3.46 -1.219
4 C56 C C56 R N N 0 -7.91 -2.474 -0.087
5 C57 C C57 N N N 0 -7.86 -2.477 1.442
6 C59 C C59 N N N 0 -6.447 -2.834 1.906
7 C58 C C58 N N N 0 -8.234 -1.09 1.968
8 N40 N N40 N N N 0 -7.327 -1.228 -0.591
9 S41 S S41 N N N 0 -8.071 -0.403 -1.819
10 O43 O O43 N N N 0 -8.861 -1.355 -2.52
11 C45 C C45 N Y N 0 -9.199 0.73 -1.079
12 C5A C C5A N Y N 0 -10.5 0.338 -0.82
13 C49 C C49 N Y N 0 -11.386 1.22 -0.235
14 C48 C C48 N Y N 0 -10.967 2.507 0.096
15 C50 C C50 N Y N 0 -11.914 3.46 0.726
16 C55 C C55 N Y N 0 -11.495 4.747 1.057
17 C54 C C54 N Y N 0 -12.381 5.629 1.643
18 C53 C C53 N Y N 0 -13.682 5.237 1.901
19 C52 C C52 N Y N 0 -14.103 3.961 1.575
20 C51 C C51 N Y N 0 -13.228 3.072 0.984
21 C47 C C47 N Y N 0 -9.655 2.897 -0.166
22 C46 C C46 N Y N 0 -8.778 2.007 -0.752
23 O42 O O42 N N N 0 -7.065 0.382 -2.444
24 C39 C C39 N N N 0 -6.086 -0.711 -0.0090
25 C38 C C38 N N N 0 -4.909 -1.574 -0.468
26 N37 N N37 N N N 0 -3.654 -0.965 -0.022
27 C35 C C35 N N N 0 -2.477 -1.556 -0.314
28 O36 O O36 N N N 0 -2.459 -2.593 -0.947
29 C33 C C33 N Y N 0 -1.21 -0.941 0.136
30 C32 C C32 N Y N 0 -1.23 0.248 0.868
31 C31 C C31 N Y N 0 -0.048 0.823 1.289
32 C30 C C30 N Y N 0 1.162 0.228 0.99
33 C34 C C34 N Y N 0 0.0060 -1.549 -0.165
34 C29 C C29 N Y N 0 1.196 -0.961 0.258
35 C27 C C27 N N N 0 2.492 -1.597 -0.062
36 O28 O O28 N N N 0 2.52 -2.632 -0.699
37 N26 N N26 N N N 0 3.642 -1.029 0.353
38 C25 C C25 N N N 0 4.926 -1.659 0.036
39 C24 C C24 N N N 0 6.064 -0.818 0.618
40 N16 N N16 N N N 0 7.35 -1.401 0.228
41 C17 C C17 R N N 0 8.052 -2.306 1.141
42 C21 C C21 N N N 0 8.425 -1.563 2.397
43 O23 O O23 N N N 0 9.398 -2.035 3.193
44 O22 O O22 N N N 0 7.85 -0.541 2.688
45 C18 C C18 N N N 0 7.137 -3.481 1.497
46 C20 C C20 N N N 0 6.765 -4.242 0.222
47 C19 C C19 N N N 0 7.866 -4.421 2.458
48 S13 S S13 N N N 0 8.012 -1.035 -1.246
49 O14 O O14 N N N 0 8.892 -2.104 -1.567
50 O15 O O15 N N N 0 6.934 -0.638 -2.082
51 C10 C C10 N Y N 0 9.022 0.391 -1.025
52 C9 C C9 N Y N 0 10.356 0.246 -0.691
53 C8 C C8 N Y N 0 11.152 1.36 -0.517
54 C11 C C11 N Y N 0 8.479 1.653 -1.191
55 C12 C C12 N Y N 0 9.266 2.774 -1.02
56 C7 C C7 N Y N 0 10.609 2.633 -0.678
57 C1 C C1 N Y N 0 11.46 3.835 -0.493
58 C6 C C6 N Y N 0 10.917 5.108 -0.653
59 C5 C C5 N Y N 0 11.713 6.222 -0.479
60 C4 C C4 N Y N 0 13.047 6.076 -0.146
61 C3 C C3 N Y N 0 13.592 4.815 0.015
62 C2 C C2 N Y N 0 12.804 3.694 -0.151
63 H1 H H1 N N N 0 -7.034 -5.616 -0.78
64 H2 H H2 N N N 0 -8.945 -2.55 -0.417
65 H3 H H3 N N N 0 -8.566 -3.214 1.827
66 H4 H H4 N N N 0 -5.766 -2.022 1.655
67 H5 H H5 N N N 0 -6.447 -2.987 2.986
68 H6 H H6 N N N 0 -6.122 -3.748 1.41
69 H7 H H7 N N N 0 -9.314 -0.954 1.899
70 H8 H H8 N N N 0 -7.923 -0.999 3.008
71 H9 H H9 N N N 0 -7.734 -0.328 1.37
72 H10 H H10 N N N 0 -10.824 -0.659 -1.078
73 H11 H H11 N N N 0 -12.401 0.914 -0.034
74 H12 H H12 N N N 0 -10.48 5.054 0.856
75 H13 H H13 N N N 0 -12.057 6.627 1.9
76 H14 H H14 N N N 0 -14.37 5.929 2.364
77 H15 H H15 N N N 0 -15.12 3.66 1.779
78 H16 H H16 N N N 0 -13.557 2.076 0.729
79 H17 H H17 N N N 0 -9.325 3.893 0.088
80 H18 H H18 N N N 0 -7.759 2.306 -0.952
81 H19 H H19 N N N 0 -5.932 0.317 -0.336
82 H20 H H20 N N N 0 -6.155 -0.74 1.078
83 H21 H H21 N N N 0 -5.002 -2.572 -0.039
84 H22 H H22 N N N 0 -4.913 -1.645 -1.556
85 H23 H H23 N N N 0 -3.669 -0.138 0.483
86 H24 H H24 N N N 0 -2.173 0.719 1.105
87 H25 H H25 N N N 0 -0.069 1.743 1.855
88 H26 H H26 N N N 0 2.083 0.683 1.322
89 H27 H H27 N N N 0 0.027 -2.471 -0.728
90 H28 H H28 N N N 0 3.619 -0.203 0.861
91 H29 H H29 N N N 0 4.956 -2.66 0.467
92 H30 H H30 N N N 0 5.04 -1.726 -1.046
93 H31 H H31 N N N 0 5.996 0.2 0.236
94 H32 H H32 N N N 0 5.986 -0.804 1.705
95 H33 H H33 N N N 0 8.954 -2.682 0.659
96 H34 H H34 N N N 0 9.602 -1.524 3.987
97 H35 H H35 N N N 0 6.232 -3.105 1.973
98 H36 H H36 N N N 0 7.671 -4.617 -0.254
99 H37 H H37 N N N 0 6.114 -5.078 0.476
100 H38 H H38 N N N 0 6.246 -3.571 -0.463
101 H39 H H39 N N N 0 8.771 -4.797 1.982
102 H40 H H40 N N N 0 8.131 -3.879 3.366
103 H41 H H41 N N N 0 7.214 -5.258 2.712
104 H42 H H42 N N N 0 10.776 -0.741 -0.566
105 H43 H H43 N N N 0 12.194 1.245 -0.256
106 H44 H H44 N N N 0 7.438 1.76 -1.456
107 H45 H H45 N N N 0 8.841 3.758 -1.15
108 H46 H H46 N N N 0 9.875 5.222 -0.914
109 H47 H H47 N N N 0 11.293 7.209 -0.603
110 H48 H H48 N N N 0 13.666 6.951 -0.01
111 H49 H H49 N N N 0 14.634 4.707 0.275
112 H50 H H50 N N N 0 13.229 2.71 -0.021



0ZD : Chemical Bonds

Total Number of Bonds: 116
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C53 C52 C C doub 1.38 N Y
2 C53 C54 C C sing 1.38 N Y
3 C52 C51 C C sing 1.38 N Y
4 C54 C55 C C doub 1.38 N Y
5 C51 C50 C C doub 1.39 N Y
6 C55 C50 C C sing 1.39 N Y
7 C50 C48 C C sing 1.48 N N
8 O61 C60 O C doub 1.21 N N
9 C49 C48 C C doub 1.39 N Y
10 C49 C5A C C sing 1.38 N Y
11 C48 C47 C C sing 1.39 N Y
12 C60 O62 C O sing 1.34 N N
13 C60 C56 C C sing 1.51 N N
14 C5A C45 C C doub 1.38 N Y
15 C47 C46 C C doub 1.38 N Y
16 C56 C57 C C sing 1.53 N N
17 C56 N40 C N sing 1.47 N N
18 C45 C46 C C sing 1.38 N Y
19 C45 S41 C S sing 1.76 N N
20 C57 C58 C C sing 1.53 N N
21 C57 C59 C C sing 1.53 N N
22 O43 S41 O S doub 1.42 N N
23 N40 S41 N S sing 1.66 N N
24 N40 C39 N C sing 1.46 N N
25 S41 O42 S O doub 1.42 N N
26 C39 C38 C C sing 1.53 N N
27 O36 C35 O C doub 1.22 N N
28 C38 N37 C N sing 1.46 N N
29 C35 N37 C N sing 1.35 N N
30 C35 C33 C C sing 1.48 N N
31 C32 C33 C C doub 1.4 N Y
32 C32 C31 C C sing 1.38 N Y
33 C33 C34 C C sing 1.39 N Y
34 C31 C30 C C doub 1.38 N Y
35 C34 C29 C C doub 1.39 N Y
36 C30 C29 C C sing 1.4 N Y
37 C29 C27 C C sing 1.48 N N
38 N26 C27 N C sing 1.35 N N
39 N26 C25 N C sing 1.46 N N
40 C27 O28 C O doub 1.22 N N
41 C25 C24 C C sing 1.53 N N
42 O15 S13 O S doub 1.42 N N
43 C24 N16 C N sing 1.46 N N
44 C20 C18 C C sing 1.53 N N
45 N16 S13 N S sing 1.66 N N
46 N16 C17 N C sing 1.46 N N
47 S13 O14 S O doub 1.42 N N
48 S13 C10 S C sing 1.76 N N
49 C19 C18 C C sing 1.53 N N
50 C18 C17 C C sing 1.53 N N
51 C11 C10 C C doub 1.38 N Y
52 C11 C12 C C sing 1.38 N Y
53 C17 C21 C C sing 1.51 N N
54 C10 C9 C C sing 1.38 N Y
55 C12 C7 C C doub 1.39 N Y
56 O22 C21 O C doub 1.21 N N
57 C21 O23 C O sing 1.34 N N
58 C9 C8 C C doub 1.38 N Y
59 C7 C8 C C sing 1.39 N Y
60 C7 C1 C C sing 1.48 N N
61 C6 C1 C C doub 1.39 N Y
62 C6 C5 C C sing 1.38 N Y
63 C1 C2 C C sing 1.39 N Y
64 C5 C4 C C doub 1.38 N Y
65 C2 C3 C C doub 1.38 N Y
66 C4 C3 C C sing 1.38 N Y
67 O62 H1 O H sing 0.97 N N
68 C56 H2 C H sing 1.09 N N
69 C57 H3 C H sing 1.09 N N
70 C59 H4 C H sing 1.09 N N
71 C59 H5 C H sing 1.09 N N
72 C59 H6 C H sing 1.09 N N
73 C58 H7 C H sing 1.09 N N
74 C58 H8 C H sing 1.09 N N
75 C58 H9 C H sing 1.09 N N
76 C5A H10 C H sing 1.08 N N
77 C49 H11 C H sing 1.08 N N
78 C55 H12 C H sing 1.08 N N
79 C54 H13 C H sing 1.08 N N
80 C53 H14 C H sing 1.08 N N
81 C52 H15 C H sing 1.08 N N
82 C51 H16 C H sing 1.08 N N
83 C47 H17 C H sing 1.08 N N
84 C46 H18 C H sing 1.08 N N
85 C39 H19 C H sing 1.09 N N
86 C39 H20 C H sing 1.09 N N
87 C38 H21 C H sing 1.09 N N
88 C38 H22 C H sing 1.09 N N
89 N37 H23 N H sing 0.97 N N
90 C32 H24 C H sing 1.08 N N
91 C31 H25 C H sing 1.08 N N
92 C30 H26 C H sing 1.08 N N
93 C34 H27 C H sing 1.08 N N
94 N26 H28 N H sing 0.97 N N
95 C25 H29 C H sing 1.09 N N
96 C25 H30 C H sing 1.09 N N
97 C24 H31 C H sing 1.09 N N
98 C24 H32 C H sing 1.09 N N
99 C17 H33 C H sing 1.09 N N
100 O23 H34 O H sing 0.97 N N
101 C18 H35 C H sing 1.09 N N
102 C20 H36 C H sing 1.09 N N
103 C20 H37 C H sing 1.09 N N
104 C20 H38 C H sing 1.09 N N
105 C19 H39 C H sing 1.09 N N
106 C19 H40 C H sing 1.09 N N
107 C19 H41 C H sing 1.09 N N
108 C9 H42 C H sing 1.08 N N
109 C8 H43 C H sing 1.08 N N
110 C11 H44 C H sing 1.08 N N
111 C12 H45 C H sing 1.08 N N
112 C6 H46 C H sing 1.08 N N
113 C5 H47 C H sing 1.08 N N
114 C4 H48 C H sing 1.08 N N
115 C3 H49 C H sing 1.08 N N
116 C2 H50 C H sing 1.08 N N



0ZD : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0ZD 4h30 Open in New Window Bound ligand 1 1
0ZD 4hma Open in New Window Bound ligand 1 1