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BioLiP

PDB CCD ID: NSQ
Number of entries in BioLiP: 10
Chemical formula: C12 H15 N O10 S
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(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 3.385O[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 1.7.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CS(=O)(=O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]1O
Name:4-nitrophenyl alpha-D-6-sulfoquinovoside;
4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE
ZINC: ZINC000263620619
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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