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BioLiP

PDB CCD ID: 8MQ
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N2 O
InChI: InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3
InChIKey: OLYBVEMMSRDXDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3
CACTVS 3.385CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
Name:2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
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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