Structure of PDB 7nxm Chain A Binding Site BS01 |
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| Ligand ID | UUW |
| InChI | InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1 |
| InChIKey | MYOVPOSHNFZORZ-NDEPHWFRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)C[C@H](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2 | | OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C | | OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)CCCCN(C)C | | CACTVS 3.385 | CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2 |
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| Formula | C31 H46 N4 O3 |
| Name | N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide;
(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide;
activity-based probe Gu3416;
(2S)-N-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide |
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| ZINC |
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| PDB chain | 7nxm Chain A Residue 302
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[View ligand structure]
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| Enzyme Commision number |
3.4.22.38: cathepsin K. |
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