Structure of PDB 2p3u Chain B Binding Site BS03 |
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| Ligand ID | 663 |
| InChI | InChI=1S/C23H18Cl3N5O3S/c1-31-6-5-27-18(31)7-12-11-35-21(19(12)26)23(33)30-20-15(8-14(25)9-16(20)34-2)22(32)29-17-4-3-13(24)10-28-17/h3-6,8-11H,7H2,1-2H3,(H,30,33)(H,28,29,32) |
| InChIKey | WBFPCLIRIGEEBD-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl | | ACDLabs 10.04 | Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cc4nccn4C | | CACTVS 3.341 | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl |
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| Formula | C23 H18 Cl3 N5 O3 S |
| Name | 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CARBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016052347
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| PDB chain | 2p3u Chain B Residue 500
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| PDB | 2p3u Discovery of N-[2-[5-[Amino(Imino)Methyl]-2-Hydroxyphenoxy]-3,5-Difluoro- 6-[3-(4,5-Dihydro-1-Methyl-1H-Imidazol-2-Yl)Phenoxy]Pyridin-4-Yl]-N-Methylglycine (Zk-807834): A Potent, Selective, and Orally Active Inhibitor of the Blood Coagulation Enzyme Factor Xa |
| Resolution | 1.62 Å |
Binding residue
(original residue number in PDB) | E97 T98 Y99 E146 F174 D189 A190 V213 W215 G216 G218 C220 G226 I227 Y228 |
Binding residue
(residue number reindexed from 1) | E83 T84 Y85 E135 F162 D179 A180 V203 W205 G206 G208 C209 G216 I217 Y218 |
| Annotation score | 1  |
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