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BioLiP Library

PDB CCD ID: 6XB
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N4 O
InChI: InChI=1S/C14H16N4O/c1-10(19)18-8-7-13-12(9-18)14(17-16-13)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,16,17)
InChIKey: ZXIJCVCJLDGJRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(n[nH]2)Nc3ccccc3)C1
CACTVS 3.385CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1
Name:1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
ChEMBL: CHEMBL3959584
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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