BioLiP

PDB

BioLiP

PDB CCD ID:

E7K

Number of entries in BioLiP:

Chemical formula:

C27 H26 N6 S

InChI:

InChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3

InChIKey:

JRPPFSVORXBCPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2ccc(cc2)n2cccn2)s1
CACTVS 3.385	Cc1cn(c(C)n1)c2ccc3CCN(Cc3c2)c4sc(Cc5ccc(cc5)n6cccn6)cn4
OpenEye OEToolkits 2.0.7	Cc1cn(c(n1)C)c2ccc3c(c2)CN(CC3)c4ncc(s4)Cc5ccc(cc5)n6cccn6

Name:

7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

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).