BioLiP

PDB

BioLiP

PDB CCD ID:

GZC

Number of entries in BioLiP:

Chemical formula:

C18 H22 N8 O2

InChI:

InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+

InChIKey:

VDYARAMMHWMLLR-WDBPGAOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(\Nc1cc(c(cc1)O)/C=N/CC/N=C/c2c(ccc(c2)N/C(=N/[H])/N)O)/N
OpenEye OEToolkits 1.7.0	c1cc(c(cc1NC(=N)N)C=NCCN=Cc2cc(ccc2O)NC(=N)N)O
CACTVS 3.352	NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1

Name:

N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine

ZINC:

ZINC000058650039

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).