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BioLiP Library

PDB CCD ID: 4WJ
Number of entries in BioLiP: 1
Chemical formula: C8 H13 Br N3
InChI: InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1
InChIKey: CUYMHWHMYSOTHL-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cn(n1)C2CC[NH2+]CC2)Br
CACTVS 3.385Brc1cnn(c1)C2CC[NH2+]CC2
ACDLabs 12.01c1(cnn(c1)C2CC[NH2+]CC2)Br
Name:4-(4-bromo-1H-pyrazol-1-yl)piperidinium
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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