BioLiP

PDB

BioLiP

PDB CCD ID:

T3B

Number of entries in BioLiP:

Chemical formula:

C30 H31 N5 O5 S2

InChI:

InChI=1S/C30H31N5O5S2/c1-21(2)27(36)33-30-32-19-26(41-30)28(37)31-17-18-35(20-22-9-5-3-6-10-22)29(38)23-13-15-25(16-14-23)42(39,40)34-24-11-7-4-8-12-24/h3-16,19,21,34H,17-18,20H2,1-2H3,(H,31,37)(H,32,33,36)

InChIKey:

YVPYJSSYGACUSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4
CACTVS 3.385	CC(C)C(=O)Nc1sc(cn1)C(=O)NCCN(Cc2ccccc2)C(=O)c3ccc(cc3)[S](=O)(=O)Nc4ccccc4

Name:

2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide

ChEMBL:

CHEMBL5169387

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).