BioLiP

PDB

BioLiP

PDB CCD ID:

A1A37

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3

InChI:

InChI=1S/C11H17N3/c1-9-3-2-4-11(14-9)13-8-10-5-6-12-7-10/h2-4,10,12H,5-8H2,1H3,(H,13,14)/t10-/m0/s1

InChIKey:

GOGVDMSQODUATE-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(NC[C@H]2CCNC2)n1
ACDLabs 14.52	Cc1nc(NCC2CCNC2)ccc1
CACTVS 3.385	Cc1cccc(NC[CH]2CCNC2)n1
OpenEye OEToolkits 3.1.0.0	Cc1cccc(n1)NCC2CCNC2
OpenEye OEToolkits 3.1.0.0	Cc1cccc(n1)NC[C@H]2CCNC2

Name:

6-methyl-N-{[(3S)-pyrrolidin-3-yl]methyl}pyridin-2-amine

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).