BioLiP

PDB

BioLiP

PDB CCD ID:

1UA

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O S

InChI:

InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)

InChIKey:

SEZPRMPVJMVCBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1
ACDLabs 12.01	O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2

Name:

2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

ChEMBL:

CHEMBL1371684

ZINC:

ZINC000006531058

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).