BioLiP

PDB

BioLiP

PDB CCD ID:

O1S

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O S

InChI:

InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)

InChIKey:

MUYIKPWUBQUQAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
CACTVS 3.385	Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
ACDLabs 12.01	n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C

Name:

6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL4083927

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).