Structure of PDB 3mt9 Chain A Binding Site BS02 |
| >3mt9 Chain A (length=810) Species: 9986 (Oryctolagus cuniculus)
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNF
DAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTN
HTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLR
RMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEP
HKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVD
DEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQ
LLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAI
GDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGT
GNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGY
NAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFAD
YEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWG
VEPSRQRLPA |
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| Ligand ID | 18O |
| InChI | InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-1-3-8(4-2-7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5+/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | GUSXRMQWONZMDY-IVSPNHRTSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-] | | OpenEye OEToolkits 1.7.0 | c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-] | | CACTVS 3.370 | OC[CH]1O[CH](NC(=S)NN=Cc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O | | ACDLabs 12.01 | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc([N+]([O-])=O)cc2 | | CACTVS 3.370 | OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C14 H18 N4 O7 S |
| Name | N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058638440
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| PDB chain | 3mt9 Chain A Residue 998
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