Structure of PDB 3ckp Chain B Binding Site BS01 |
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| Ligand ID | 012 |
| InChI | InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1 |
| InChIKey | MCBWJRZWLSXSBN-YTCPBCGMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)N3)Cc4cccc(c4)OC)O | | CACTVS 3.341 | COc1cccc(CN2C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)N(C)C)c1 | | CACTVS 3.341 | COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1 | | ACDLabs 10.04 | O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4 | | OpenEye OEToolkits 1.5.0 | CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O |
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| Formula | C31 H39 N5 O4 |
| Name | (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide;
(S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxylic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino)-2-hydroxy-propyl]-amide |
| ChEMBL | CHEMBL261655 |
| DrugBank | |
| ZINC | ZINC000024978194
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| PDB chain | 3ckp Chain B Residue 502
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