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BioLiP Library

PDB CCD ID: A1ABR
Number of entries in BioLiP: 1
Chemical formula: C10 H7 N O2
InChI: InChI=1S/C10H7NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,7H,6H2/t7-/m1/s1
InChIKey: MZZVBVGLGSXYBA-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1[CH](COc2ccccc12)C#N
ACDLabs 12.01O=C1c2ccccc2OCC1C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)C(CO2)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)[C@@H](CO2)C#N
CACTVS 3.385O=C1[C@@H](COc2ccccc12)C#N
Name:(3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile
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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