BioLiP

PDB

BioLiP

PDB CCD ID:

GBK

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O

InChI:

InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1

InChIKey:

DTQNEFOKTXXQKV-HKUYNNGSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccccc1CNC2CCCNC2c3ccccc3
CACTVS 3.385	COc1ccccc1CN[CH]2CCCN[CH]2c3ccccc3
CACTVS 3.385 OpenEye OEToolkits 2.0.6	COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3

Name:

(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine

ChEMBL:

CHEMBL441225

ZINC:

ZINC000022441784

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).