BioLiP

PDB

BioLiP

PDB CCD ID:

145

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O8

InChI:

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1

InChIKey:

KUWPCJHYPSUOFW-YBXAARCKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)cccc2
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
CACTVS 3.341	OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341	OC[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O

Name:

2-nitrophenyl beta-D-galactopyranoside;
1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
2-nitrophenyl beta-D-galactoside;
2-nitrophenyl D-galactoside;
2-nitrophenyl galactoside

ChEMBL:

CHEMBL1229648

DrugBank:

DB01920

ZINC:

ZINC000003860652

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).