BioLiP

PDB

BioLiP

PDB CCD ID:

A1L30

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 O2 S

InChI:

InChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30)

InChIKey:

HACYEVIDLDLIII-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O
OpenEye OEToolkits 2.0.7	CC#CCn1cc(cn1)N(CC2CC2)c3nc(c(s3)c4cc(c[nH]4)C(=O)N(C)C)C(=O)N

Name:

2-((1-(but-2-yn-1-yl)-1H-pyrazol-4-yl)(cyclopropylmethyl)amino)-5-(4-(dimethylcarbamoyl)-1H-pyrrol-2-yl)thiazole-4-carboxamide

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).