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BioLiP

PDB CCD ID: CWA
Number of entries in BioLiP: 1
Chemical formula: C15 H14 F2 N2 O2
InChI: InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1
InChIKey: LAMQMSRGFJHTEW-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F
ACDLabs 12.01c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F
CACTVS 3.385CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F
OpenEye OEToolkits 2.0.6CC1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C
OpenEye OEToolkits 2.0.6CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C
Name:(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
ChEMBL: CHEMBL4072669
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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