BioLiP

PDB

BioLiP

PDB CCD ID:

BVV

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O

InChI:

InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2

InChIKey:

UDAHUTJVVAQSQI-UHFFFAOYSA-P

SMILES:

Software	SMILES
CACTVS 3.385	NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N
ACDLabs 12.01	c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N

Name:

amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium

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).