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BioLiP

PDB CCD ID: AOY
Number of entries in BioLiP: 4
Chemical formula: C12 H13 N O2
InChI: InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+
InChIKey: OFOTXGOGHOCRQE-MDZDMXLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC=C2CCCOC2=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)N/C=C/2\CCCOC2=O
ACDLabs 12.01N(c1ccccc1)/C=C2\CCCOC2=O
CACTVS 3.385O=C1OCCC\C1=C/Nc2ccccc2
CACTVS 3.385O=C1OCCCC1=CNc2ccccc2
Name:(3E)-3-[(phenylamino)methylidene]oxan-2-one
ChEMBL: CHEMBL4209934
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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