BioLiP

PDB

BioLiP

PDB CCD ID:

Y4Q

Number of entries in BioLiP:

Chemical formula:

C14 H15 N5 O3

InChI:

InChI=1S/C14H15N5O3/c1-10-9-13(20)17-14(16-10)18-15-8-4-6-11-5-2-3-7-12(11)19(21)22/h2-5,7-8,15H,6,9H2,1H3,(H,17,18,20)/b8-4+

InChIKey:

RQPQHPRGYAGHMJ-XBXARRHUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
CACTVS 3.385	CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)=O
OpenEye OEToolkits 2.0.7	CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=O)=O
OpenEye OEToolkits 2.0.7	CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=O)=O
CACTVS 3.385	CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[N](=O)=O

Name:

6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one

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).