Chemical Components in the PDB

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L29 : Summary

Code

L29

One-letter code

X

Molecule name

N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)
OpenEye OEToolkits 1.7.6 N1,N3-bis[2-[[(2R)-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-(4-phenylphenyl)sulfonyl-amino]ethyl]benzene-1,3-dicarboxamide

Formula

C46 H52 N6 O10 S2

Formal charge

0

Molecular weight

913.069 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)NO)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)NO)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)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)NO)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)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1

IUPAC InChI key

JPMXJRBHCOULJI-NCRNUEESSA-N
L29

wwPDB Information

Atom count

116 (64 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-19

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



L29 : Atoms of Molecule

Total Number of Atoms: 116
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O15 O O15 N N N 0 -10.083 -1.828 -0.873
2 S13 S S13 N N N 0 -8.756 -1.62 -1.337
3 O14 O O14 N N N 0 -8.336 -1.937 -2.656
4 C10 C C10 N Y N 0 -8.409 0.091 -1.101
5 C11 C C11 N Y N 0 -9.419 0.951 -0.708
6 C12 C C12 N Y N 0 -9.153 2.293 -0.523
7 C7 C C7 N Y N 0 -7.864 2.78 -0.731
8 C1 C C1 N Y N 0 -7.572 4.221 -0.533
9 C2 C C2 N Y N 0 -8.584 5.091 -0.132
10 C3 C C3 N Y N 0 -8.307 6.431 0.051
11 C4 C C4 N Y N 0 -7.027 6.91 -0.163
12 C5 C C5 N Y N 0 -6.019 6.051 -0.561
13 C6 C C6 N Y N 0 -6.284 4.709 -0.741
14 C8 C C8 N Y N 0 -6.851 1.909 -1.126
15 C9 C C9 N Y N 0 -7.127 0.568 -1.304
16 N16 N N16 N N N 0 -7.766 -2.467 -0.314
17 C17 C C17 R N N 0 -8.29 -2.985 0.951
18 C18 C C18 N N N 0 -9.104 -4.253 0.685
19 C19 C C19 N N N 0 -10.332 -3.903 -0.157
20 C20 C C20 N N N 0 -8.239 -5.265 -0.07
21 C21 C C21 N N N 0 -9.174 -1.946 1.592
22 N22 N N22 N N N 0 -9.524 -2.066 2.888
23 O22 O O22 N N N 0 -10.354 -1.09 3.49
24 O23 O O23 N N N 0 -9.571 -1.003 0.941
25 C24 C C24 N N N 0 -6.365 -2.697 -0.676
26 C25 C C25 N N N 0 -5.47 -1.745 0.12
27 N26 N N26 N N N 0 -4.084 -1.882 -0.335
28 C27 C C27 N N N 0 -3.113 -1.136 0.228
29 O28 O O28 N N N 0 -3.387 -0.35 1.113
30 C29 C C29 N Y N 0 -1.714 -1.274 -0.232
31 C30 C C30 N Y N 0 -1.399 -2.173 -1.254
32 C31 C C31 N Y N 0 -0.094 -2.302 -1.685
33 C32 C C32 N Y N 0 0.908 -1.546 -1.11
34 C34 C C34 N Y N 0 -0.709 -0.504 0.349
35 C33 C C33 N Y N 0 0.607 -0.643 -0.087
36 C35 C C35 N N N 0 1.681 0.166 0.528
37 O36 O O36 N N N 0 1.417 0.95 1.418
38 N37 N N37 N N N 0 2.952 0.032 0.102
39 C38 C C38 N N N 0 4.017 0.834 0.711
40 C39 C C39 N N N 0 5.354 0.493 0.05
41 N40 N N40 N N N 0 6.434 1.205 0.738
42 C56 C C56 R N N 0 6.78 2.572 0.34
43 C57 C C57 N N N 0 5.547 3.468 0.469
44 C58 C C58 N N N 0 5.13 3.553 1.939
45 C59 C C59 N N N 0 5.878 4.869 -0.049
46 C60 C C60 N N N 0 7.254 2.573 -1.091
47 N61 N N61 N N N 0 7.994 3.601 -1.554
48 O61 O O61 N N N 0 8.44 3.602 -2.898
49 O62 O O62 N N N 0 6.971 1.651 -1.825
50 S41 S S41 N N N 0 7.264 0.465 1.965
51 O43 O O43 N N N 0 7.809 1.505 2.765
52 O42 O O42 N N N 0 6.404 -0.543 2.48
53 C45 C C45 N Y N 0 8.633 -0.373 1.238
54 C46 C C46 N Y N 0 8.492 -1.681 0.812
55 C47 C C47 N Y N 0 9.561 -2.342 0.242
56 C48 C C48 N Y N 0 10.783 -1.689 0.096
57 C49 C C49 N Y N 0 10.919 -0.371 0.527
58 C5A C C5A N Y N 0 9.842 0.282 1.09
59 C50 C C50 N Y N 0 11.937 -2.395 -0.515
60 C51 C C51 N Y N 0 11.8 -3.712 -0.951
61 C52 C C52 N Y N 0 12.875 -4.364 -1.519
62 C53 C C53 N Y N 0 14.088 -3.713 -1.656
63 C54 C C54 N Y N 0 14.23 -2.406 -1.225
64 C55 C C55 N Y N 0 13.159 -1.742 -0.661
65 H1 H H1 N N N 0 -10.417 0.572 -0.547
66 H2 H H2 N N N 0 -9.942 2.963 -0.217
67 H3 H H3 N N N 0 -9.584 4.718 0.035
68 H4 H H4 N N N 0 -9.091 7.106 0.362
69 H5 H H5 N N N 0 -6.815 7.959 -0.018
70 H6 H H6 N N N 0 -5.022 6.431 -0.727
71 H7 H H7 N N N 0 -5.495 4.038 -1.048
72 H8 H H8 N N N 0 -5.851 2.282 -1.289
73 H9 H H9 N N N 0 -6.341 -0.108 -1.606
74 H10 H H10 N N N 0 -7.462 -3.219 1.62
75 H11 H H11 N N N 0 -9.425 -4.685 1.633
76 H12 H H12 N N N 0 -10.995 -4.767 -0.21
77 H13 H H13 N N N 0 -10.861 -3.068 0.301
78 H14 H H14 N N N 0 -10.016 -3.625 -1.163
79 H15 H H15 N N N 0 -7.391 -5.552 0.551
80 H16 H H16 N N N 0 -8.834 -6.148 -0.304
81 H17 H H17 N N N 0 -7.878 -4.815 -0.995
82 H18 H H18 N N N 0 -9.206 -2.82 3.409
83 H19 H H19 N N N 0 -10.55 -1.26 4.422
84 H20 H H20 N N N 0 -6.095 -3.727 -0.445
85 H21 H H21 N N N 0 -6.23 -2.515 -1.742
86 H22 H H22 N N N 0 -5.803 -0.719 -0.034
87 H23 H H23 N N N 0 -5.53 -1.991 1.181
88 H24 H H24 N N N 0 -3.866 -2.509 -1.042
89 H25 H H25 N N N 0 -2.178 -2.767 -1.708
90 H26 H H26 N N N 0 0.145 -2.999 -2.475
91 H27 H H27 N N N 0 1.927 -1.652 -1.451
92 H28 H H28 N N N 0 -0.948 0.196 1.136
93 H29 H H29 N N N 0 3.163 -0.594 -0.608
94 H30 H H30 N N N 0 3.801 1.893 0.569
95 H31 H H31 N N N 0 4.072 0.614 1.777
96 H32 H H32 N N N 0 5.528 -0.581 0.115
97 H33 H H33 N N N 0 5.329 0.794 -0.997
98 H34 H H34 N N N 0 7.573 2.949 0.986
99 H35 H H35 N N N 0 4.729 3.048 -0.117
100 H36 H H36 N N N 0 5.948 3.974 2.524
101 H37 H H37 N N N 0 4.251 4.192 2.031
102 H38 H H38 N N N 0 4.894 2.555 2.308
103 H39 H H39 N N N 0 6.175 4.809 -1.096
104 H40 H H40 N N N 0 5.0 5.508 0.043
105 H41 H H41 N N N 0 6.696 5.289 0.537
106 H42 H H42 N N N 0 8.221 4.339 -0.967
107 H43 H H43 N N N 0 8.963 4.379 -3.138
108 H44 H H44 N N N 0 7.544 -2.186 0.925
109 H45 H H45 N N N 0 9.451 -3.364 -0.09
110 H46 H H46 N N N 0 11.864 0.14 0.416
111 H47 H H47 N N N 0 9.945 1.305 1.421
112 H48 H H48 N N N 0 10.853 -4.221 -0.844
113 H49 H H49 N N N 0 12.77 -5.384 -1.857
114 H50 H H50 N N N 0 14.927 -4.226 -2.101
115 H51 H H51 N N N 0 15.179 -1.902 -1.334
116 H52 H H52 N N N 0 13.269 -0.721 -0.329



L29 : Chemical Bonds

Total Number of Bonds: 120
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C31 C30 C C doub 1.380372 N Y
2 C31 C32 C C sing 1.3806393 N Y
3 C30 C29 C C sing 1.3971077 N Y
4 C32 C33 C C doub 1.3973328 N Y
5 C19 C18 C C sing 1.5295254 N N
6 O28 C27 O C doub 1.2149473 N N
7 C29 C27 C C sing 1.4791366 N N
8 C29 C34 C C doub 1.3930132 N Y
9 C27 N26 C N sing 1.3477114 N N
10 C18 C20 C C sing 1.5304881 N N
11 C18 C17 C C sing 1.5300902 N N
12 C33 C34 C C sing 1.3932958 N Y
13 C33 C35 C C sing 1.4785743 N N
14 O23 C21 O C doub 1.2127073 N N
15 O22 N22 O N sing 1.4155847 N N
16 N22 C21 N C sing 1.3477819 N N
17 C21 C17 C C sing 1.5072684 N N
18 O36 C35 O C doub 1.2150934 N N
19 N26 C25 N C sing 1.4651928 N N
20 C35 N37 C N sing 1.3471723 N N
21 C17 N16 C N sing 1.4639416 N N
22 C25 C24 C C sing 1.5300148 N N
23 C24 N16 C N sing 1.4651774 N N
24 N16 S13 N S sing 1.6565138 N N
25 N37 C38 N C sing 1.4657115 N N
26 C59 C57 C C sing 1.5299301 N N
27 O62 C60 O C doub 1.2119938 N N
28 C38 C39 C C sing 1.5299579 N N
29 S13 O15 S O doub 1.4210873 N N
30 S13 C10 S C sing 1.7617111 N N
31 S13 O14 S O doub 1.420088 N N
32 C39 N40 C N sing 1.465158 N N
33 C58 C57 C C sing 1.530364 N N
34 C11 C10 C C doub 1.3835278 N Y
35 C11 C12 C C sing 1.3805597 N Y
36 C10 C9 C C sing 1.3828456 N Y
37 C57 C56 C C sing 1.5296228 N N
38 C60 C56 C C sing 1.5074608 N N
39 C60 N61 C N sing 1.3486115 N N
40 C12 C7 C C doub 1.3935401 N Y
41 C9 C8 C C doub 1.3806306 N Y
42 O61 N61 O N sing 1.4160695 N N
43 C56 N40 C N sing 1.4651994 N N
44 N40 S41 N S sing 1.6559073 N N
45 C7 C8 C C sing 1.3931385 N Y
46 C7 C1 C C sing 1.4835596 N N
47 C2 C1 C C doub 1.393501 N Y
48 C2 C3 C C sing 1.3805137 N Y
49 C1 C6 C C sing 1.3929652 N Y
50 C3 C4 C C doub 1.3833427 N Y
51 C46 C47 C C doub 1.3800659 N Y
52 C46 C45 C C sing 1.3828307 N Y
53 S41 C45 S C sing 1.7620823 N N
54 S41 O42 S O doub 1.4215797 N N
55 S41 O43 S O doub 1.4207833 N N
56 C47 C48 C C sing 1.393201 N Y
57 C51 C52 C C doub 1.3796206 N Y
58 C51 C50 C C sing 1.3940424 N Y
59 C6 C5 C C doub 1.3797061 N Y
60 C45 C5A C C doub 1.3829714 N Y
61 C4 C5 C C sing 1.3828771 N Y
62 C52 C53 C C sing 1.3834518 N Y
63 C48 C50 C C sing 1.4844099 N N
64 C48 C49 C C doub 1.3933345 N Y
65 C5A C49 C C sing 1.379604 N Y
66 C50 C55 C C doub 1.393201 N Y
67 C53 C54 C C doub 1.3835368 N Y
68 C55 C54 C C sing 1.3805915 N Y
69 C11 H1 C H sing 1.0796138 N N
70 C12 H2 C H sing 1.079378 N N
71 C2 H3 C H sing 1.080286 N N
72 C3 H4 C H sing 1.0802786 N N
73 C4 H5 C H sing 1.0799861 N N
74 C5 H6 C H sing 1.0797986 N N
75 C6 H7 C H sing 1.0802828 N N
76 C8 H8 C H sing 1.079675 N N
77 C9 H9 C H sing 1.0798037 N N
78 C17 H10 C H sing 1.0899087 N N
79 C18 H11 C H sing 1.0901234 N N
80 C19 H12 C H sing 1.090355 N N
81 C19 H13 C H sing 1.0894172 N N
82 C19 H14 C H sing 1.0904934 N N
83 C20 H15 C H sing 1.0895476 N N
84 C20 H16 C H sing 1.0901697 N N
85 C20 H17 C H sing 1.0901587 N N
86 N22 H18 N H sing 0.9700933 N N
87 O22 H19 O H sing 0.96743995 N N
88 C24 H20 C H sing 1.0895692 N N
89 C24 H21 C H sing 1.0898188 N N
90 C25 H22 C H sing 1.0896243 N N
91 C25 H23 C H sing 1.0907965 N N
92 N26 H24 N H sing 0.9697948 N N
93 C30 H25 C H sing 1.079719 N N
94 C31 H26 C H sing 1.0802916 N N
95 C32 H27 C H sing 1.0797583 N N
96 C34 H28 C H sing 1.0800416 N N
97 N37 H29 N H sing 0.96979225 N N
98 C38 H30 C H sing 1.0900922 N N
99 C38 H31 C H sing 1.0898536 N N
100 C39 H32 C H sing 1.0899435 N N
101 C39 H33 C H sing 1.0896949 N N
102 C56 H34 C H sing 1.090089 N N
103 C57 H35 C H sing 1.0903761 N N
104 C58 H36 C H sing 1.0902247 N N
105 C58 H37 C H sing 1.0906081 N N
106 C58 H38 C H sing 1.0898904 N N
107 C59 H39 C H sing 1.0899624 N N
108 C59 H40 C H sing 1.0898023 N N
109 C59 H41 C H sing 1.0903761 N N
110 N61 H42 N H sing 0.96991855 N N
111 O61 H43 O H sing 0.96688056 N N
112 C46 H44 C H sing 1.0800453 N N
113 C47 H45 C H sing 1.0801889 N N
114 C49 H46 C H sing 1.080031 N N
115 C5A H47 C H sing 1.0801384 N N
116 C51 H48 C H sing 1.0804347 N N
117 C52 H49 C H sing 1.0796615 N N
118 C53 H50 C H sing 1.079405 N N
119 C54 H51 C H sing 1.0800453 N N
120 C55 H52 C H sing 1.0792428 N N



L29 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
L29 4h49 Open in New Window Bound ligand 2 1
L29 4h82 Open in New Window Bound ligand 2 1