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BioLiP

PDB CCD ID: B6B
Number of entries in BioLiP: 3
Chemical formula: C17 H15 N5 O2
InChI: InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)
InChIKey: WJYWQSXTQZIHBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N
Name:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
ChEMBL: CHEMBL4167484
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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