SEQ2FUN

BioLiP

PDB CCD ID: KTA
Number of entries in BioLiP: 2
Chemical formula: C8 H12 O3
InChI: InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKey: RYTWPAUCABOYJP-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@@H](CC(=O)C1)CC(=O)O
OpenEye OEToolkits 1.5.0C1CC(CC(=O)C1)CC(=O)O
CACTVS 3.341OC(=O)C[CH]1CCCC(=O)C1
ACDLabs 10.04O=C(O)CC1CC(=O)CCC1
CACTVS 3.341OC(=O)C[C@H]1CCCC(=O)C1
Name:(S)-CYCLOHEXANONE-2-ACETATE
ZINC: ZINC000004181834
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).