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BioLiP

PDB CCD ID: 7XV
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N4 O2
InChI: InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3
InChIKey: VHLGQXDYVLGVOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC
ACDLabs 12.01n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
CACTVS 3.385COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23
Name:5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
ChEMBL: CHEMBL4074798
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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