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BioLiP

PDB CCD ID: JUR
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O
InChI: InChI=1S/C20H23N5O/c21-20(26)19-14-17-13-16(15-3-5-22-6-4-15)1-2-18(17)25(19)12-11-24-9-7-23-8-10-24/h1-6,13-14,23H,7-12H2,(H2,21,26)
InChIKey: LCACVVKEXNYQMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O)N
CACTVS 3.385NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4
Name:1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide
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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