SEQ2FUN

BioLiP

PDB CCD ID: HTX
Number of entries in BioLiP: 1
Chemical formula: C7 H14 O
InChI: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey: CATSNJVOTSVZJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCCCCC(C)=O
OpenEye OEToolkits 1.7.0CCCCCC(=O)C
Name:heptan-2-one;
2-heptanone
ChEMBL: CHEMBL18893
ZINC: ZINC000001531087
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).