SEQ2FUN

BioLiP

PDB CCD ID: BIE
Number of entries in BioLiP: 2
Chemical formula: C13 H9 N O5
InChI: InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKey: ICLKAUQIPVFHOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
ACDLabs 10.04[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O
Name:(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE;
BIA 3-335
DrugBank: DB07462
ZINC: ZINC000013677656
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).