BioLiP

PDB

BioLiP

PDB CCD ID:

E8B

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O

InChI:

InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)

InChIKey:

ZTMBFIOZACRTLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(=O)Nc1cccc(c1)c2cccc(c2)CN
CACTVS 3.385	CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2

Name:

~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

ChEMBL:

CHEMBL4170258

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).