BioLiP

PDB

BioLiP

PDB CCD ID:

LES

Number of entries in BioLiP:

Chemical formula:

C10 H16 N4

InChI:

InChI=1S/C10H16N4/c1-2-5-11-8-9(4-1)14-10-12-6-3-7-13-10/h3,6-7,9,11H,1-2,4-5,8H2,(H,12,13,14)/t9-/m0/s1

InChIKey:

PFXDAYBNPUUKPB-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CC[C@@H](CNC1)Nc2ncccn2
CACTVS 3.385	C1CC[CH](CNC1)Nc2ncccn2
OpenEye OEToolkits 2.0.6	c1cnc(nc1)NC2CCCCNC2
ACDLabs 12.01	N(C1CNCCCC1)c2ncccn2
OpenEye OEToolkits 2.0.6	c1cnc(nc1)N[C@H]2CCCCNC2

Name:

(3S)-N-(pyrimidin-2-yl)azepan-3-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).