BioLiP

PDB

BioLiP

PDB CCD ID:

J08

Number of entries in BioLiP:

Chemical formula:

C23 H22 N6 O

InChI:

InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)

InChIKey:

ZDLCAMFQMDNCSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4cccnc4)C(=N)N
OpenEye OEToolkits 2.0.6	[H]/N=C(/c1ccc(cc1OCc2cccnc2)NCc3[nH]c(cn3)c4ccccc4)\N
CACTVS 3.385	NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4

Name:

4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

ChEMBL:

CHEMBL4530083

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).