BioLiP

PDB

BioLiP

PDB CCD ID:

GMF

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O

InChI:

InChI=1S/C20H20N4O/c1-25-18-7-3-5-16(13-18)15-4-2-6-17(12-15)19(24-20(21)22)14-8-10-23-11-9-14/h2-13,19H,1H3,(H4,21,22,24)/t19-/m1/s1

InChIKey:

LSPQISZRKHVJOD-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1cccc(c1)c2cccc(c2)C(NC(=[N@H])N)c3ccncc3)C
CACTVS 3.385	COc1cccc(c1)c2cccc(c2)[C@H](NC(N)=N)c3ccncc3
OpenEye OEToolkits 1.9.2	[H]/N=C(\N)/N[C@H](c1ccncc1)c2cccc(c2)c3cccc(c3)OC
CACTVS 3.385	COc1cccc(c1)c2cccc(c2)[CH](NC(N)=N)c3ccncc3
OpenEye OEToolkits 1.9.2	COc1cccc(c1)c2cccc(c2)C(c3ccncc3)NC(=N)N

Name:

2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine

ZINC:

ZINC000095920498

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).