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BioLiP

PDB CCD ID: 4D3
Number of entries in BioLiP: 1
Chemical formula: C11 H8 F N O2
InChI: InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
InChIKey: SKAOSLYCNKRRPS-RMKNXTFCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
CACTVS 3.385COC(=O)C=C(C#N)c1ccc(F)cc1
CACTVS 3.385COC(=O)\C=C(/C#N)c1ccc(F)cc1
OpenEye OEToolkits 1.9.2COC(=O)/C=C(\C#N)/c1ccc(cc1)F
OpenEye OEToolkits 1.9.2COC(=O)C=C(C#N)c1ccc(cc1)F
Name:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
ZINC: ZINC000263621043
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)(download the PDF file).
  • 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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