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BioLiP Library

PDB CCD ID: TWM
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N3 O2
InChI: InChI=1S/C19H21N3O2/c1-21(2)12-16-13-22(18-6-4-3-5-17(16)18)11-14-7-9-15(10-8-14)19(23)20-24/h3-10,13,24H,11-12H2,1-2H3,(H,20,23)
InChIKey: LYCCCRFBRDLGGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
ACDLabs 12.01c2n(c1ccccc1c2CN(C)C)Cc3ccc(C(NO)=O)cc3
OpenEye OEToolkits 2.0.7CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO
Name:4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
ChEMBL: CHEMBL4066920
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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