Structure of PDB 8hdh Chain A Binding Site BS02 |
| >8hdh Chain A (length=586) Species: 9606 (Homo sapiens)
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DNPADILVIAAYFLLVIGVGLWSMCRTNRGTVGGYFLAGRSMVWWPVGAS
LFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFAPVYLTA
GVITMPQYLRKRFGGRRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQAL
GWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILGGACILMGYAF
HEVGGYSGLFDKYLGAATSLTVSEDPAVGNISSFCYRPRPDSYHLLRHPV
TGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKSLTHIKAGCILCGYL
KLTPMFLMVMPGMISRILYPDEVACVVPEVCRRVCGTEVGCSNIAYPRLV
VKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDR
ELLLVGRLWVVFIVVVSVAWLPVVQAAQGGQLFDYIQAVSSYLAPPVSAV
FVLALFVPRVNEQGAFWGLIGGLLMGLARLIPEFSFGSGSCVQPSACPAF
LCGVHYLYFAIVLFFCSGLLTLTVSLCTAPIPRKHLHRLVFSLRHSKEER
EDLLEDISEDPSWARVVNLNALLMMAVAVFLWGFYA |
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| Ligand ID | L3R |
| InChI | InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1 |
| InChIKey | XTNGUQKDFGDXSJ-ZXGKGEBGSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O | | CACTVS 3.385 | Cc1ccc(cc1Cc2sc(cc2)c3ccc(F)cc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)C4C(C(C(C(O4)CO)O)O)O | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
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| Formula | C24 H25 F O5 S |
| Name | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methyl-phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
Canagliflozin |
| ChEMBL | CHEMBL2048484 |
| DrugBank | DB08907 |
| ZINC | ZINC000043207238
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| PDB chain | 8hdh Chain A Residue 802
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