BioLiP

PDB

BioLiP

PDB CCD ID:

4Y5

Number of entries in BioLiP:

Chemical formula:

C22 H10 Cl F5 N2 O3

InChI:

InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)

InChIKey:

PFVOSXMQCIFOSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)c4ccc(cc4F)C(=O)O)F)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccc(c(F)c1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4cccc(F)c24

Name:

4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid

ChEMBL:

CHEMBL4449356

ZINC:

ZINC000145821186

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).