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BioLiP

PDB CCD ID: YHY
Number of entries in BioLiP: 1
Chemical formula: C23 H27 F N4 O
InChI: InChI=1S/C23H27FN4O/c1-15-7-8-20(24)19-14-21(26-22(15)19)23(29)25-16-5-4-6-18(13-16)28-11-9-17(10-12-28)27(2)3/h4-8,13-14,17,26H,9-12H2,1-3H3,(H,25,29)
InChIKey: GBIAQCRLFDZGOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CCC(CC4)N(C)C)F
ACDLabs 12.01Fc1ccc(C)c2[NH]c(cc12)C(=O)Nc1cc(ccc1)N1CCC(CC1)N(C)C
CACTVS 3.385CN(C)C1CCN(CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3)c2
Name:N-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide
ChEMBL: CHEMBL5076615
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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