BioLiP

PDB

BioLiP

PDB CCD ID:

IB5

Number of entries in BioLiP:

Chemical formula:

C18 H24 N4 O3 S

InChI:

InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)

InChIKey:

RWSQKAWHFBAQTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(n[nH]1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3
CACTVS 3.385	CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1

Name:

~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide

ChEMBL:

CHEMBL5276146

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).