BioLiP

PDB

BioLiP

PDB CCD ID:

4V1

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O2 S

InChI:

InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)

InChIKey:

PXJZRFLBUBYEPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2
CACTVS 3.385	CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
ACDLabs 12.01	N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C

Name:

2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL4077274

ZINC:

ZINC000584905153

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).