BioLiP

PDB

BioLiP

PDB CCD ID:

A1I12

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2

InChIKey:

PNVVNCBOVQVCIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)C(=O)N2CCCC2
CACTVS 3.385	NCc1ccc(cc1)C(=O)N2CCCC2

Name:

[4-(aminomethyl)phenyl]-pyrrolidin-1-yl-methanone

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).