BioLiP

PDB

BioLiP

PDB CCD ID:

8IE

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 S

InChI:

InChI=1S/C18H17N5S/c1-11-9-22(10-13-5-3-4-6-14(11)13)18-19-15-7-8-24-16(15)17-21-20-12(2)23(17)18/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1

InChIKey:

GGQQENQZNLSCPW-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n35
ACDLabs 12.01	CC1CN(Cc2ccccc21)c1nc2ccsc2c2nnc(C)n21
OpenEye OEToolkits 2.0.7	Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5C(C4)C
CACTVS 3.385	C[C@H]1CN(Cc2ccccc12)c3nc4ccsc4c5nnc(C)n35
OpenEye OEToolkits 2.0.7	Cc1nnc2n1c(nc3c2scc3)N4Cc5ccccc5[C@H](C4)C

Name:

(4R)-3-methyl-5-[(4R)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl]thieno[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine

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).