BioLiP

PDB

BioLiP

PDB CCD ID:

OG2

Number of entries in BioLiP:

Chemical formula:

C13 H23 N3

InChI:

InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13-

InChIKey:

VGBFQSVFIIHEDN-DNSLJTBWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=N)NC12CC3CC(C1)CC(C3)C2
OpenEye OEToolkits 2.0.7	[H]/N=C(\NCC)/NC12CC3CC(C1)CC(C3)C2
CACTVS 3.385	CCNC(=N)NC12CC3CC(CC(C3)C1)C2

Name:

1-(1-adamantyl)-3-ethyl-guanidine

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).