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BioLiP

PDB CCD ID: TWV
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O2
InChI: InChI=1S/C20H23N3O2/c1-22(2)12-11-17-14-23(19-6-4-3-5-18(17)19)13-15-7-9-16(10-8-15)20(24)21-25/h3-10,14,25H,11-13H2,1-2H3,(H,21,24)
InChIKey: OQQDAERWKGMJMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO
CACTVS 3.385CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
ACDLabs 12.01c3n(Cc1ccc(cc1)C(NO)=O)c2c(cccc2)c3CCN(C)C
Name:4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
ChEMBL: CHEMBL3907295
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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