BioLiP

PDB

BioLiP

PDB CCD ID:

A1AP9

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O2

InChI:

InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)2-1-3-8-4-7/h8H,1-4H2,(H2,9,10,11,12)/t7-/m0/s1

InChIKey:

PLFDWSDBRBNQLQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)[C]2(CCCNC2)N1
OpenEye OEToolkits 2.0.7	C1CC2(CNC1)C(=O)NC(=O)N2
CACTVS 3.385	O=C1NC(=O)[C@@]2(CCCNC2)N1
ACDLabs 12.01	O=C1NC(=O)NC21CCCNC2
OpenEye OEToolkits 2.0.7	C1C[C@]2(CNC1)C(=O)NC(=O)N2

Name:

(5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione

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).