BioLiP

PDB

BioLiP

PDB CCD ID:

6Q7

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O4 S

InChI:

InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)

InChIKey:

HPXXLUZXJROKDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O
CACTVS 3.385	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.4	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O

Name:

4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid

ChEMBL:

CHEMBL3815166

ZINC:

ZINC000584904714

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).