Structure of PDB 5ohs Chain B Binding Site BS01 |
| >5ohs Chain B (length=663) Species: 358 (Agrobacterium tumefaciens)
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MHFETTKDGFTIAIGNRIILSHSPDKPAFFAGFGEERMDMYRGNFDIEDY
VIERTALRHAEVSGDSVTLSSAPGQAPRLRLTLDGNAIRLTALDETINRL
WLRVVAETDEHVWGGGEQMSYFDMRGRRFPLWTSEPGVGRDKTTEITFKS
DVSGKAGGDYYNTNYPQPTWLSSRKYALHVETSAYSVFDFRNGDFHEIEI
WAVPEKIEFFAGDSFADIVSALSLHFGRQPELPDWVYNGAIIGLKDGVNS
FARLEKIRAAGTKVSGLWCEDWVGLRQTSFGARLFWDWQANDTRYPHLRQ
KIAELADQGIRFLGYVNPYLCVDGPLFPVAESAGYFATDVDGKTALVDFG
EFDCGVVDFTNPAAADWFAAAIIGKNMLDFGLSGWMADFGEYLPIDIKLS
NGVDAKLMHNAWPTLWAEVNAKGVESRGKTGEALFFMRAGFTGVQAHCPL
IWGGNQSVDFSRHDGLVTVICGALSSGLMGNAYHHSDIGGYTSLFGNVRT
AELIMRWTEMAAFTPVMRTHEGNRPRDNLQIDQDETVLAHFARMTAIYVA
LAPYLKSLSAEAAKTGLPVQRPLFLHYENEPQTYAVQDCYLYGADMLVAP
VWKAGETQRSLYLPGHGEWVHLWSGKRHAGGRDITVETPLGEPAVFYRAD
SSHHRLFEQLRTI |
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| Ligand ID | NSQ |
| InChI | InChI=1S/C12H15NO10S/c14-9-8(5-24(19,20)21)23-12(11(16)10(9)15)22-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12+/m1/s1 |
| InChIKey | JRVQBBIDMNDOQV-ZIQFBCGOSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS(=O)(=O)O)O)O)O | | CACTVS 3.385 | O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H]1O | | OpenEye OEToolkits 1.7.6 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CS(=O)(=O)O)O)O)O | | CACTVS 3.385 | O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]1O |
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| Formula | C12 H15 N O10 S |
| Name | 4-nitrophenyl alpha-D-6-sulfoquinovoside;
4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620619
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| PDB chain | 5ohs Chain B Residue 705
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