BioLiP

PDB

BioLiP

PDB CCD ID:

Y8L

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O S

InChI:

InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+

InChIKey:

SNCJEJRBHBIGKH-HYARGMPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4
ACDLabs 10.04	O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
CACTVS 3.352	CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2

Name:

3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE

ZINC:

ZINC000095921426

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).