BioLiP

PDB

BioLiP

PDB CCD ID:

S4D

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O2

InChI:

InChI=1S/C14H19NO2/c1-10-2-4-12(6-10)15-8-11-3-5-13-14(7-11)17-9-16-13/h3,5,7,10,12,15H,2,4,6,8-9H2,1H3

InChIKey:

XIPYONXASDNYLO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CC[C@H](C1)NCc2ccc3c(c2)OCO3
OpenEye OEToolkits 2.0.7	CC1CCC(C1)NCc2ccc3c(c2)OCO3
ACDLabs 12.01	c1cc(cc2c1OCO2)CNC3CC(C)CC3
CACTVS 3.385	C[C@H]1CC[C@H](C1)NCc2ccc3OCOc3c2
CACTVS 3.385	C[CH]1CC[CH](C1)NCc2ccc3OCOc3c2

Name:

(1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-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).