BioLiP

PDB

BioLiP

PDB CCD ID:

BWR

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O2 S

InChI:

InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)

InChIKey:

ONQHIHGODGGUGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N
CACTVS 3.385	NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4N=CNC(=O)c34)cc2

Name:

~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL2431997

ZINC:

ZINC000096933955

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).