Structure of PDB 1ksn Chain A Binding Site BS02 |
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| Ligand ID | FXV |
| InChI | InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1 |
| InChIKey | PFGVNLZDWRZPJW-OPAMFIHVSA-O |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C | | OpenEye OEToolkits 1.5.0 | CC(C(Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-] | | CACTVS 3.341 | COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3 | | CACTVS 3.341 | COC(=O)[CH](Cc1cccc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3 | | OpenEye OEToolkits 1.5.0 | C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-] |
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| Formula | C25 H27 N4 O4 |
| Name | METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE;
FXV673 |
| ChEMBL | |
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| PDB chain | 1ksn Chain A Residue 401
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