BioLiP

PDB

BioLiP

PDB CCD ID:

8HM

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O3 S

InChI:

InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3

InChIKey:

BQOIGGMSKKKZRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O
CACTVS 3.385	COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1
ACDLabs 12.01	N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC

Name:

6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

ChEMBL:

CHEMBL4102858

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).