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BioLiP

PDB CCD ID: WXR
Number of entries in BioLiP: 1
Chemical formula: C21 H31 N3 O
InChI: InChI=1S/C21H31N3O/c1-23(13-12-17-8-5-3-4-6-9-17)15-18-14-22-21-19(18)10-7-11-20(21)24(2)16-25/h7,10-11,14,16-17,22H,3-6,8-9,12-13,15H2,1-2H3
InChIKey: QISLTHXRTOUKIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3N(C)C=O
CACTVS 3.385CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C=O
Name:N-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1H-indol-7-yl]-N-methyl-methanamide
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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