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BioLiP

PDB CCD ID: FT7
Number of entries in BioLiP: 1
Chemical formula: C27 H26 F2 N2 O
InChI: InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1
InChIKey: BLRMZPQNLCVHEV-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
OpenEye OEToolkits 2.0.6CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
CACTVS 3.385CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
CACTVS 3.385CC[CH](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
ACDLabs 12.01CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C
Name:1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
ZINC: ZINC000205997535
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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