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BioLiP

PDB CCD ID: A6Z
Number of entries in BioLiP: 3
Chemical formula: C12 H15 Cl N3
InChI: InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1
InChIKey: BIGOTGAMVFQWPQ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N
CACTVS 3.385Clc1cccc(c1)N2CC[NH+](CC2)CC#N
Name:2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
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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