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BioLiP

PDB CCD ID: YAC
Number of entries in BioLiP: 0
Chemical formula: C12 H12 O3
InChI: InChI=1S/C12H12O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,14,15)/b8-4-
InChIKey: NTFJREPOKYATTH-YWEYNIOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CC\C=C/C(=O)c1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)C=CCCC(=O)O
CACTVS 3.385OC(=O)CCC=CC(=O)c1ccccc1
ACDLabs 12.01O=C(\C=C/CCC(=O)O)c1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)/C=C\CCC(=O)O
Name:(4Z)-6-oxo-6-phenylhex-4-enoic acid
ZINC: ZINC000263620806
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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