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BioLiP

PDB CCD ID: 74O
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N8
InChI: InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)
InChIKey: RJOTUMAUCUPABW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5
Name:5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
ChEMBL: CHEMBL4091640
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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