SEQ2FUN

BioLiP

PDB CCD ID: PNW
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N O8
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-RMPHRYRLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
Name:4-nitrophenyl beta-D-glucopyranoside;
4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE;
4-nitrophenyl beta-D-glucoside;
4-nitrophenyl D-glucoside;
4-nitrophenyl glucoside
ChEMBL: CHEMBL152723
ZINC: ZINC000004028812
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).