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BioLiP Library

PDB CCD ID: 9J6
Number of entries in BioLiP: 1
Chemical formula: C8 H14 O4
InChI: InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKey: UZNLHJCCGYKCIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)CCCCC(=O)O
CACTVS 3.385CCOC(=O)CCCCC(O)=O
ACDLabs 12.01O=C(O)CCCCC(=O)OCC
Name:6-ethoxy-6-oxohexanoic acid;
Adipic acid monoethyl ester
ZINC: ZINC000001648296
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)(download the PDF file).
  • 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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