SEQ2FUN

BioLiP

PDB CCD ID: 3M1
Number of entries in BioLiP: 2
Chemical formula: C13 H8 F N O5
InChI: InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKey: RQPAUNZYTYHKHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F
CACTVS 3.370Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F
ACDLabs 12.01Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1
Name:(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
ChEMBL: CHEMBL1256291
ZINC: ZINC000036384898

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).