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BioLiP

PDB CCD ID: OTN
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N O7 S
InChI: InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1
InChIKey: SZAOZNVCHHBUDZ-RUXWNWLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)[N+](=O)[O-])S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](Sc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.385OC[CH]1O[CH](Sc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01[O-][N+](=O)c2c(SC1OC(C(O)C(O)C1O)CO)cccc2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
Name:2-nitrophenyl 1-thio-beta-D-galactopyranoside;
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol;
2-nitrophenyl 1-thio-beta-D-galactoside;
2-nitrophenyl 1-thio-D-galactoside;
2-nitrophenyl 1-thio-galactoside
ZINC: ZINC000004261921
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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