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BioLiP

PDB CCD ID: YEF
Number of entries in BioLiP: 2
Chemical formula: C13 H16 O4
InChI: InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
InChIKey: HUAOQQIUUYXNFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCOCC2)C(=O)O
ACDLabs 12.01OC(=O)C1(CCOCC1)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)C(O)=O
Name:4-(4-methoxyphenyl)oxane-4-carboxylic acid
ZINC: ZINC000000608899
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).
  • 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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