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BioLiP

PDB CCD ID: LEZ
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Cl N3
InChI: InChI=1S/C21H24ClN3/c22-18-5-3-4-16(12-18)13-23-19-8-10-25(11-9-19)15-17-14-24-21-7-2-1-6-20(17)21/h1-7,12,14,19,23-24H,8-11,13,15H2
InChIKey: ZBFRXMWMJAMISF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NCc4cccc(c4)Cl
Name:~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-amine
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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