BioLiP

PDB

BioLiP

PDB CCD ID:

T1E

Number of entries in BioLiP:

Chemical formula:

C16 H26 N4 O2

InChI:

InChI=1S/C16H26N4O2/c1-17-16(18-2)19-12-5-7-20(8-6-12)13-9-14(21-3)11-15(10-13)22-4/h9-12H,5-8H2,1-4H3,(H2,17,18,19)

InChIKey:

NEBYSUCGTBALOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC
CACTVS 3.385	CNC(NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC
OpenEye OEToolkits 2.0.7	CN/C(=N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC

Name:

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine

ChEMBL:

CHEMBL5183551

ZINC:

ZINC000096484086

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).