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BioLiP

PDB CCD ID: 35W
Number of entries in BioLiP: 2
Chemical formula: C21 H16 N6
InChI: InChI=1S/C21H16N6/c1-2-4-15(5-3-1)13-27-14-17(10-25-27)18-11-23-21-20(18)26-19(12-24-21)16-6-8-22-9-7-16/h1-12,14H,13H2,(H,23,24)
InChIKey: DXPGARZCBUYRNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1ccc(cc1)c2nc5c(nc2)ncc5c3cn(nc3)Cc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(cn2)c3c[nH]c4c3nc(cn4)c5ccncc5
CACTVS 3.385C(n1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4)c5ccccc5
Name:7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
ChEMBL: CHEMBL3628383
ZINC: ZINC000209051286
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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