BioLiP

PDB

BioLiP

PDB CCD ID:

A1JFJ

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O

InChI:

InChI=1S/C13H15N5O/c1-8-7-12(19)16-13(15-8)18-17-9(2)10-3-5-11(14)6-4-10/h3-7H,14H2,1-2H3,(H2,15,16,18,19)/b17-9+

InChIKey:

BIKKGLWZIUKTFP-RQZCQDPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=O)N=C(N1)N/N=C(\C)/c2ccc(cc2)N
CACTVS 3.385	CC1=CC(=O)N=C(N\N=C(C)\c2ccc(N)cc2)N1
OpenEye OEToolkits 2.0.7	CC1=CC(=O)N=C(N1)NN=C(C)c2ccc(cc2)N
CACTVS 3.385	CC1=CC(=O)N=C(NN=C(C)c2ccc(N)cc2)N1

Name:

2-[(2~{E})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{H}-pyrimidin-4-one

ChEMBL:

CHEMBL3823838

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).