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BioLiP

PDB CCD ID: 7W8
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F N4
InChI: InChI=1S/C18H17FN4/c1-23(2)10-11-3-6-16(19)14(7-11)12-4-5-13-15(9-20)18(21)22-17(13)8-12/h3-8,22H,10,21H2,1-2H3
InChIKey: GRLWZOYXIMBFRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F
CACTVS 3.385CN(C)Cc1ccc(F)c(c1)c2ccc3c([nH]c(N)c3C#N)c2
Name:2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile;
2-Amino-6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-1H-indole-3-carbonitrile
ChEMBL: CHEMBL5279025
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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