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BioLiP

PDB CCD ID: Q49
Number of entries in BioLiP: 3
Chemical formula: C11 H12 F N O2
InChI: InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
InChIKey: JWLJWMCLUCDWSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN1CCC(Oc2cc(F)ccc2)C1=O
OpenEye OEToolkits 2.0.7CN1CCC(C1=O)Oc2cccc(c2)F
OpenEye OEToolkits 2.0.7CN1CC[C@@H](C1=O)Oc2cccc(c2)F
CACTVS 3.385CN1CC[CH](Oc2cccc(F)c2)C1=O
CACTVS 3.385CN1CC[C@H](Oc2cccc(F)c2)C1=O
Name:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-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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