Structure of PDB 4pis Chain A Binding Site BS02 |
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| Ligand ID | 3FU |
| InChI | InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20+/m0/s1 |
| InChIKey | XBUAFLLXSYLZPV-GKZFGAONSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2 | | OpenEye OEToolkits 1.7.6 | CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C | | OpenEye OEToolkits 1.7.6 | [H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cc(cc(c2)Cl)Cl)N(C)C | | CACTVS 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2 | | ACDLabs 12.01 | Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O)NCc2nc(ncc2)C=[N@H])C(C)CC |
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| Formula | C22 H28 Cl2 N6 O2 |
| Name | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4pis Chain A Residue 301
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