BioLiP

PDB

BioLiP

PDB CCD ID:

CDK

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O4 S2

InChI:

InChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22)

InChIKey:

WQZVTNFUNLTGDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C3SC(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)NCCOC)=C(N3C)C
OpenEye OEToolkits 1.6.1	CC1=C(SC(=O)N1C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC
CACTVS 3.352	COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)C3=C(C)N(C)C(=O)S3)cc1

Name:

4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE

ZINC:

ZINC000058633057

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).