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BioLiP

PDB CCD ID: 8G5
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3
OpenEye OEToolkits 2.0.6c1c(nc(s1)N)C2CC(=O)OC23CCCCC3
OpenEye OEToolkits 2.0.6c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3
CACTVS 3.385Nc1scc(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, Peter L 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).

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