Structure of PDB 1k08 Chain A Binding Site BS01 |
>1k08 Chain A (length=817) Species: 9986 (Oryctolagus cuniculus)
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ISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDH LVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEAT YQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYE FGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQG AKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGY IQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFK SSKTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVK TCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPG DVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKD FYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRK LLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRI HEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMII KLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAG TEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDR LDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDR FKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQY AREIWGVEPSRQRLPAP |
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Ligand ID | BZD |
InChI | InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1 |
InChIKey | JSBCZGSPFATCOV-BZNQNGANSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | OC[CH]1O[CH](NC(=O)NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O | CACTVS 3.341 | OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | ACDLabs 10.04 | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccccc2 | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O |
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Formula | C14 H18 N2 O7 |
Name | N-[(phenylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine; N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA; N-[(phenylcarbonyl)carbamoyl]-beta-D-glucosylamine; N-[(phenylcarbonyl)carbamoyl]-D-glucosylamine; N-[(phenylcarbonyl)carbamoyl]-glucosylamine |
ChEMBL | CHEMBL489799 |
DrugBank | DB04295 |
ZINC | ZINC000006578607
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PDB chain | 1k08 Chain A Residue 998
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