Structure of PDB 7xhe Chain A Binding Site BS01 |
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| Ligand ID | JHF |
| InChI | InChI=1S/C29H32FN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1 |
| InChIKey | IXWWSEVQKVTANB-BWKNWUBXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)F)OC | | CACTVS 3.385 | COc1ccc(cc1F)N2[C@@H](CCCC2=O)c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C | | CACTVS 3.385 | COc1ccc(cc1F)N2[CH](CCCC2=O)c3nc4cc(ccc4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C | | OpenEye OEToolkits 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S(=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)F)OC |
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| Formula | C29 H32 F N5 O5 S |
| Name | (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one |
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| PDB chain | 7xhe Chain A Residue 1201
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