Structure of PDB 5mls Chain H Binding Site BS03 |
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| Ligand ID | 22U |
| InChI | InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1 |
| InChIKey | CJHLRGCXPGIPCB-MOPGFXCFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3 | | ACDLabs 12.01 | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | OpenEye OEToolkits 1.7.0 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)Cl)N | | OpenEye OEToolkits 1.7.0 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl)N | | CACTVS 3.370 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3 |
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| Formula | C21 H24 Cl N3 O2 |
| Name | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide;
(2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide |
| ChEMBL | CHEMBL321130 |
| DrugBank | DB06919 |
| ZINC |
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| PDB chain | 5mls Chain H Residue 301
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