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BioLiP

PDB CCD ID: PWF
Number of entries in BioLiP: 2
Chemical formula: C18 H18 O4
InChI: InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
InChIKey: CZQNYPBIOHVQQN-CSKARUKUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COc1cc(ccc1O)C=CC(=O)OCCc2ccccc2
OpenEye OEToolkits 1.7.6COc1cc(ccc1O)/C=C/C(=O)OCCc2ccccc2
ACDLabs 12.01O=C(OCCc1ccccc1)\C=C\c2cc(OC)c(O)cc2
Name:2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
ChEMBL: CHEMBL442022
ZINC: ZINC000001642021
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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