SEQ2FUN

BioLiP

PDB CCD ID: JC4
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N O10
InChI: InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
InChIKey: GCARVRRYRBFOAI-DIKXUDHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
ACDLabs 12.01c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
CACTVS 3.385OC[C@H]1O[C@@H](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.385OC[CH]1O[CH](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
Name:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
ChEMBL: CHEMBL4546828
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).