Structure of PDB 2xde Chain B Binding Site BS01 |
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| Ligand ID | 1B0 |
| InChI | InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1 |
| InChIKey | ACDFWSNAQWFRRF-VWLOTQADSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.6.1 | Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(=O)N(C)c4ccccc4 | | CACTVS 3.352 | CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4 | | OpenEye OEToolkits 1.6.1 | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4 | | CACTVS 3.352 | CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4 | | ACDLabs 10.04 | O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4 |
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| Formula | C27 H27 N3 O2 |
| Name | N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE |
| ChEMBL | CHEMBL1229713 |
| DrugBank | |
| ZINC | ZINC000058660738
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| PDB chain | 2xde Chain B Residue 1147
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