BioLiP

PDB

BioLiP

PDB CCD ID:

2VY

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3 O S

InChI:

InChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15)

InChIKey:

NWGVSSQLYKZANM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=Cc1scc(c1C)Cc2c(nc(nc2)C)N
OpenEye OEToolkits 1.7.6	Cc1c(csc1C=O)Cc2cnc(nc2N)C
CACTVS 3.385	Cc1ncc(Cc2csc(C=O)c2C)c(N)n1

Name:

4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde

ZINC:

ZINC000098208327

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).