BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFR

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O3

InChI:

InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m0/s1

InChIKey:

RZCFMNWZMOAPRJ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)N1CCOC[C]12CCOC2
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN(C)C(=O)N1CCOC[C@@]12CCOC2
OpenEye OEToolkits 3.1.0.0	CN(C)C(=O)N1CCOCC12CCOC2
ACDLabs 14.52	CN(C)C(=O)N1CCOCC21COCC2

Name:

(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide

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).