BioLiP

PDB

BioLiP

PDB CCD ID:

G1E

Number of entries in BioLiP:

Chemical formula:

C15 H18 N6 O2 S

InChI:

InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1

InChIKey:

CTUFUQNJXFRTNL-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N
CACTVS 3.385	CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
CACTVS 3.385	CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3
OpenEye OEToolkits 2.0.6	CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N

Name:

(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChEMBL:

CHEMBL4645095

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).