BioLiP

PDB

BioLiP

PDB CCD ID:

MJE

Number of entries in BioLiP:

Chemical formula:

C20 H12 Cl2 N2 O3 S

InChI:

InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)

InChIKey:

LDKVVDVRWBVBGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
CACTVS 3.385	Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl

Name:

4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid

ChEMBL:

CHEMBL4435145

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).