Structure of PDB 8gd3 Chain A Binding Site BS01 |
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| Ligand ID | Z1Z |
| InChI | InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1 |
| InChIKey | IUMJQOWKMYPJNQ-KGLIPLIRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3 | | ACDLabs 12.01 | O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl | | CACTVS 3.385 | NCC(=O)N1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3 | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl |
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| Formula | C20 H27 Cl F N5 O4 |
| Name | (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
| ChEMBL | |
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| PDB chain | 8gd3 Chain A Residue 512
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