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BioLiP

PDB CCD ID: UTV
Number of entries in BioLiP: 2
Chemical formula: C18 H17 F2 N O2
InChI: InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3
InChIKey: BSVSFPVFEQPRJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
OpenEye OEToolkits 2.0.7CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C
CACTVS 3.385CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
Name:1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
ChEMBL: CHEMBL4779860
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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