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BioLiP

PDB CCD ID: H1U
Number of entries in BioLiP: 4
Chemical formula: C25 H33 N3
InChI: InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2
InChIKey: VJTXDVYRAXQJAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4
Name:N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine
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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