BioLiP

PDB

BioLiP

PDB CCD ID:

KSS

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O2 S

InChI:

InChI=1S/C16H17N3O2S/c1-4-22-16-18-12(10-15-17-7-8-19(15)16)11-5-6-13(20-2)14(9-11)21-3/h5-10H,4H2,1-3H3

InChIKey:

VCAREOFNIBYKAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3
OpenEye OEToolkits 1.7.0	CCSc1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC

Name:

7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine

ZINC:

ZINC000000009125

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).