SEQ2FUN

BioLiP

PDB CCD ID: 8JZ
Number of entries in BioLiP: 1
Chemical formula: C6 H12 O2
InChI: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCOC(=O)C
CACTVS 3.341CCCCOC(C)=O
ACDLabs 10.04O=C(OCCCC)C
Name:butyl acetate
ChEMBL: CHEMBL284391
ZINC: ZINC000001699905
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).