BioLiP

PDB

BioLiP

PDB CCD ID:

ACJ

Number of entries in BioLiP:

Chemical formula:

C14 H7 Cl F3 N O5

InChI:

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

InChIKey:

NUFNQYOELLVIPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
ACDLabs 10.04	Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F

Name:

5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID

ChEMBL:

CHEMBL222440

DrugBank:

DB07338

ZINC:

ZINC000002032367

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).