BioLiP

PDB

BioLiP

PDB CCD ID:

9D0

Number of entries in BioLiP:

Chemical formula:

C23 H30 N4 O2 S

InChI:

InChI=1S/C23H30N4O2S/c1-2-3-4-5-6-7-12-24-13-17-8-10-18(11-9-17)14-25-21(28)19-15-30-23-20(19)22(29)26-16-27-23/h8-11,15-16,24H,2-7,12-14H2,1H3,(H,25,28)(H,26,27,29)

InChIKey:

SZWXXUKSELBLQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCNCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1
ACDLabs 12.01 OpenEye OEToolkits 2.0.6	CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3

Name:

N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL4517402

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).