BioLiP

PDB

BioLiP

PDB CCD ID:

N0C

Number of entries in BioLiP:

Chemical formula:

C22 H34 N8 O2

InChI:

InChI=1S/C22H32N8O2/c1-29(2,3)15-20(31)27-23-13-18-12-19(14-24-28-21(32)16-30(4,5)6)26-22(25-18)17-10-8-7-9-11-17/h7-13H,14-16H2,1-6H3,(H-2,23,24,25,26,27,28,31,32)/p+2

InChIKey:

HKNVHNBOLZPBQX-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N+](C)(C)CC(=O)NNCc1cc(nc(n1)c2ccccc2)/C=N/NC(=O)C[N+](C)(C)C
CACTVS 3.385	C[N+](C)(C)CC(=O)NNCc1cc(\C=N\NC(=O)C[N+](C)(C)C)nc(n1)c2ccccc2
CACTVS 3.385	C[N+](C)(C)CC(=O)NNCc1cc(C=NNC(=O)C[N+](C)(C)C)nc(n1)c2ccccc2
OpenEye OEToolkits 2.0.7	C[N+](C)(C)CC(=O)NNCc1cc(nc(n1)c2ccccc2)C=NNC(=O)C[N+](C)(C)C

Name:

~{N}-[(~{E})-[2-phenyl-6-[[2-[2-(trimethyl-$l^{4}-azanyl)ethanoyl]hydrazinyl]methyl]pyrimidin-4-yl]methylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide

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).