BioLiP

PDB

BioLiP

PDB CCD ID:

LOE

Number of entries in BioLiP:

Chemical formula:

C14 H25 N O2

InChI:

InChI=1S/C14H25NO2/c1-3-7-14(8-4-1)16-12-13(17-14)11-15-9-5-2-6-10-15/h13H,1-12H2/t13-/m0/s1

InChIKey:

QYPMYEBDZRSXPG-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CCC2(CC1)OC[C@@H](O2)CN3CCCCC3
OpenEye OEToolkits 2.0.7	C1CCC2(CC1)OCC(O2)CN3CCCCC3
CACTVS 3.385	C1CCN(CC1)C[CH]2COC3(CCCCC3)O2
CACTVS 3.385	C1CCN(CC1)C[C@H]2COC3(CCCCC3)O2

Name:

1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine

ZINC:

ZINC000000238636

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).