BioLiP

PDB

BioLiP

PDB CCD ID:

D60

Number of entries in BioLiP:

Chemical formula:

C23 H18 F2 N4 O3

InChI:

InChI=1S/C23H18F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2,4,6-12H,3,5H2,1H3,(H,26,27)(H,31,32)

InChIKey:

NNCTWMTXMLKLDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O

Name:

2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-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).