Structure of PDB 4mds Chain A Binding Site BS01 |
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| Ligand ID | 23H |
| InChI | InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1 |
| InChIKey | BCIIGGMNYNWRQK-AREMUKBSSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C | | CACTVS 3.385 | CCC(C)(C)NC(=O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C | | OpenEye OEToolkits 1.7.6 | CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3 | | OpenEye OEToolkits 1.7.6 | CCC(C)(C)NC(=O)C(c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3 | | CACTVS 3.385 | CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C |
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| Formula | C28 H33 N7 O3 |
| Name | N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide |
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| PDB chain | 4mds Chain A Residue 401
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