PSG

4-nitrophenyl 1-thio-beta-D-glucopyranoside

Created: 2000-05-03
Last modified:  2020-07-17

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count5
Bond Count37
Aromatic Bond Count6
2D diagram of PSG
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Chemical Component Summary

Name4-nitrophenyl 1-thio-beta-D-glucopyranoside
SynonymsPARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE; 4-nitrophenyl 1-thio-beta-D-glucoside; 4-nitrophenyl 1-thio-D-glucoside; 4-nitrophenyl 1-thio-glucoside
Systematic Name (OpenEye OEToolkits)(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-oxane-3,4,5-triol
FormulaC12 H15 N O7 S
Molecular Weight317.315
TypeD-SACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-][N+](=O)c2ccc(SC1OC(C(O)C(O)C1O)CO)cc2
SMILESCACTVS3.341OC[CH]1O[CH](Sc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
Canonical SMILESCACTVS3.341 OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1[N+](=O)[O-])SC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChIInChI1.03 InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03 IXFOBQXJWRLXMD-ZIQFBCGOSA-N

Drug Info: DrugBank

DrugBank IDDB08430 
NamePARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
Groups experimental
SynonymsPARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE

Drug Targets

NameTarget SequencePharmacological ActionActions
Lactase-like proteinMKPVWVATLLWMLLLVPRLGAARKGSPEEASFYYGTFPLGFSWGVGSSAY...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 656902