Structure of PDB 7jup Chain B Binding Site BS01 |
>7jup Chain B (length=557) Species: 9606 (Homo sapiens)
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SPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDKV VQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDED GNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVVL TIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHSTE DKSCRDYYIEYNFKYLQCLTALNAMVQNNRIELLNHPVCKEYLLMKWLAY GFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIINNSYLIKTCMIL VFLSSIFGYCKEISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVY FYWMNFLLYLQRFENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYI LLNLQDPFSSPLLSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQ LVSFTIFVPIVLMNLLIGLAVGDIADVQKHASLKRIAMQVELHTSLEKKL PLWFLRKVDQKSTIVYPSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQK MEIISET |
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Ligand ID | VKM |
InChI | InChI=1S/C19H17FN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1 |
InChIKey | KVSPYEYQFMGJNK-GXTWGEPZSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | Cn1cnc2N=CN(Cc3onc(n3)[C@@H]4CO[C@H](C4)c5ccc(F)cc5)C(=O)c12 | OpenEye OEToolkits 2.0.7 | Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)[C@H]4C[C@@H](OC4)c5ccc(cc5)F | ACDLabs 12.01 | Cn5c4C(N(Cc3nc(C2CC(c1ccc(cc1)F)OC2)no3)C=Nc4nc5)=O | OpenEye OEToolkits 2.0.7 | Cn1cnc2c1C(=O)N(C=N2)Cc3nc(no3)C4CC(OC4)c5ccc(cc5)F | CACTVS 3.385 | Cn1cnc2N=CN(Cc3onc(n3)[CH]4CO[CH](C4)c5ccc(F)cc5)C(=O)c12 |
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Formula | C19 H17 F N6 O3 |
Name | 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one |
ChEMBL | CHEMBL5076509 |
DrugBank | |
ZINC |
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PDB chain | 7jup Chain B Residue 1101
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Enzyme Commision number |
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