BioLiP

PDB

BioLiP

PDB CCD ID:

V30

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3 S2

InChI:

InChI=1S/C12H15N3O3S2/c1-6-7(2)20-11-9(6)10(18)14-12(15-11)19-5-8(17)13-3-4-16/h16H,3-5H2,1-2H3,(H,13,17)(H,14,15,18)

InChIKey:

ICCYYTXQEBNXNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1c2c(c(sc2N=C(SCC(=O)NCCO)N1)C)C
CACTVS 3.370	Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO
OpenEye OEToolkits 1.7.0	Cc1c(sc2c1C(=O)NC(=N2)SCC(=O)NCCO)C

Name:

2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide

ZINC:

ZINC000008742812

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).