Structure of PDB 7l17 Chain A Binding Site BS01 |
| >7l17 Chain A (length=453) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)
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SISMTTKLSYGFGAFGKDFAIGIVYMYLMYYYTDVVGLSVGLVGTLFLVA
RIWDAINCPIMGWIVNATRSRWGKFKPWILIGTLTNSLVLFLLFSAHLFE
GTAQVVFVCVTYILWGMTYTIMDIPFWSLVPTITLDKREREQLVPFPRFF
ASLAGFVTAGITLPFVSYVGGADRGFGFQMFTLVLIAFFIASTIVTLRNV
HEVYSSDNGVTAGRPHLTLKTIVGLIYKNDQLSCLLGMALAYNIASNIIN
GFAIYYFTYVIGDADLFPYYLSYAGAANLLTLIVFPRLVKMLSRRILWAG
ASVMPVLSCAGLFAMALADIHNAALIVAAGIFLNIGTALFWVLQVIMVAD
TVDYGEFKLNIRCESIAYSVQTMVVKGGSAFAAFFIALVLGLIGYTPNVA
QSAQTLQGMQFIMIVLPVLFFMMTLVLYFRYYRLNGDMLRKIQIHLLDKY
RKT |
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| Ligand ID | 9PG |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1 |
| InChIKey | IFBHRQDFSNCLOZ-IIRVCBMXSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | C(C1OC(C(C(C1O)O)O)Oc2ccc([N+]([O-])=O)cc2)O | | OpenEye OEToolkits 1.9.2 | c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | | OpenEye OEToolkits 1.9.2 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.385 | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O | | CACTVS 3.385 | OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O |
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| Formula | C12 H15 N O8 |
| Name | 4-nitrophenyl alpha-D-galactopyranoside;
4-nitrophenyl alpha-D-galactoside;
4-nitrophenyl D-galactoside;
4-nitrophenyl galactoside |
| ChEMBL | CHEMBL471489 |
| DrugBank | |
| ZINC | ZINC000004282287
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| PDB chain | 7l17 Chain A Residue 501
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