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BioLiP

PDB CCD ID: QPE
Number of entries in BioLiP: 1
Chemical formula: C11 H12 O2
InChI: InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
InChIKey: QILOUBBQVGUFNG-HJWRWDBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=Cc1ccccc1)C(=O)OC
OpenEye OEToolkits 2.0.7C/C(=C/c1ccccc1)/C(=O)OC
CACTVS 3.385COC(=O)\C(C)=C/c1ccccc1
CACTVS 3.385COC(=O)C(C)=Cc1ccccc1
Name:methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
ZINC: ZINC000001707194
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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