BioLiP

PDB

BioLiP

PDB CCD ID:

8G5

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O2 S

InChI:

InChI=1S/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)/t8-/m1/s1

InChIKey:

TYUHVGOUDDESRF-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3
OpenEye OEToolkits 2.0.6	c1c(nc(s1)N)C2CC(=O)OC23CCCCC3
OpenEye OEToolkits 2.0.6	c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3
CACTVS 3.385	Nc1scc(n1)[CH]2CC(=O)OC23CCCCC3

Name:

(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

ZINC:

ZINC000000306593

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).