BioLiP

PDB

BioLiP

PDB CCD ID:

EZK

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N7 O

InChI:

InChI=1S/C19H20ClN7O/c20-15-11-14(5-6-16(15)27-19-23-9-10-24-19)25-17(28)12-1-3-13(4-2-12)26-18-21-7-8-22-18/h1-6,11H,7-10H2,(H,25,28)(H2,21,22,26)(H2,23,24,27)/p+2

InChIKey:

RZRDBTPEIPCUHV-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)[NH+]=C3NCCN3)[NH+]=C4NCCN4
CACTVS 3.385	Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4

Name:

[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium

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).