SEQ2FUN

BioLiP

PDB CCD ID: NPA
Number of entries in BioLiP: 3
Chemical formula: C8 H7 N O5
InChI: InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
InChIKey: QBHBHOSRLDPIHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O
ACDLabs 10.04O=[N+]([O-])c1cc(ccc1O)CC(=O)O
Name:2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
ChEMBL: CHEMBL501822
DrugBank: DB08294
ZINC: ZINC000003861564
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).