BioLiP

PDB

BioLiP

PDB CCD ID:

A05

Number of entries in BioLiP:

Chemical formula:

C11 H6 Cl N O5

InChI:

InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

InChIKey:

HDIHNBCCQWMVBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O
ACDLabs 10.04	O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc1)cc2

Name:

5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID

ChEMBL:

CHEMBL199544

DrugBank:

DB07305

ZINC:

ZINC000000238077

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).