Structure of PDB 3s3r Chain C Binding Site BS01 |
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| Ligand ID | 0IW |
| InChI | InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1 |
| InChIKey | VZSXPUDQSLKVIR-JDXGNMNLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.2 | CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4 | | CACTVS 3.370 | CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 | | ACDLabs 12.01 | O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4 | | CACTVS 3.370 | CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 |
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| Formula | C32 H40 N4 O4 S |
| Name | Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide;
APC-3316, bound form;
4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000013844995
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| PDB chain | 3s3r Chain A Residue 324
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