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BioLiP

PDB CCD ID: 6C8
Number of entries in BioLiP: 3
Chemical formula: C11 H13 N O2
InChI: InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
InChIKey: GAMDFDCJGGCXFH-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(C=Cc1cocc1)N2CCCC2
ACDLabs 12.01
CACTVS 3.385		O=C(\C=C\c1cocc1)N2CCCC2
OpenEye OEToolkits 2.0.4c1cocc1C=CC(=O)N2CCCC2
OpenEye OEToolkits 2.0.4c1cocc1/C=C/C(=O)N2CCCC2
Name:(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
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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