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BioLiP

PDB CCD ID: EMF
Number of entries in BioLiP: 4
Chemical formula: C13 H16 O4
InChI: InChI=1S/C13H16O4/c1-3-17-13(15)10-7-9(10)8-4-5-11(14)12(6-8)16-2/h4-6,9-10,14H,3,7H2,1-2H3/t9-,10+/m1/s1
InChIKey: QZLUEKVALMNAEZ-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C1CC1c2ccc(c(c2)OC)O
CACTVS 3.341CCOC(=O)[CH]1C[CH]1c2ccc(O)c(OC)c2
CACTVS 3.341CCOC(=O)[C@H]1C[C@@H]1c2ccc(O)c(OC)c2
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1C[C@@H]1c2ccc(c(c2)OC)O
ACDLabs 10.04O=C(OCC)C2CC2c1ccc(O)c(OC)c1
Name:ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
ZINC: ZINC000016052485
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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