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BioLiP Library

PDB CCD ID: W1D
Number of entries in BioLiP: 2
Chemical formula: C10 H10 O4
InChI: InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1OCC(O)=O)C(C)=O
CACTVS 3.385CC(=O)c1ccc(OCC(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(=O)c1ccc(cc1)OCC(=O)O
Name:(4-acetylphenoxy)acetic acid
ChEMBL: CHEMBL84623
ZINC: ZINC000000115002
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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