Structure of PDB 6dwe Chain H Binding Site BS02 |
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| Ligand ID | HDJ |
| InChI | InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1 |
| InChIKey | OZFKPHFHTNQIQS-XYJFISCASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F | | OpenEye OEToolkits 2.0.6 | Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F | | CACTVS 3.385 | Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N | | ACDLabs 12.01 | c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F | | CACTVS 3.385 | Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N |
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| Formula | C18 H15 F3 N2 |
| Name | (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile |
| ChEMBL | |
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| PDB chain | 6dwe Chain H Residue 508
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| Catalytic site (original residue number in PDB) |
K101 E123 S390 |
| Catalytic site (residue number reindexed from 1) |
K98 E120 S387 |
| Enzyme Commision number |
4.2.1.20: tryptophan synthase. |
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