BioLiP

PDB

BioLiP

PDB CCD ID:

XNX

Number of entries in BioLiP:

Chemical formula:

C21 H11 Cl2 F N2 O3

InChI:

InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)

InChIKey:

NEZILFWWNWEUMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24
ACDLabs 12.01	O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl

Name:

4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid

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).