BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C11 H14 N6

InChI:

InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+

InChIKey:

CYPGNVSXMAUSJY-CXUHLZMHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[N@H]=C(c1cccc\2c1CCC/2=N/NC(=[N@H])N)N
CACTVS 3.341	NC(=N)NN=C1CCc2c(cccc12)C(N)=N
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)C(=N)N)CCC2=NNC(=N)N
CACTVS 3.341	NC(=N)N/N=C/1CCc2c(cccc/12)C(N)=N

Name:

4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE

ChEMBL:

CHEMBL65789

ZINC:

ZINC000100023874

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).