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BioLiP

PDB CCD ID: 74H
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N9 O
InChI: InChI=1S/C20H19N9O/c1-28-19(20(8-9-20)12-5-3-2-4-6-12)25-17(27-28)14-11-23-15(21)18(24-14)29-10-7-13(26-29)16(22)30/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H2,22,30)
InChIKey: PPNTYGOEVAXAOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3ccc(n3)C(=O)N)N)C4(CC4)c5ccccc5
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
Name:1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
ChEMBL: CHEMBL4063902
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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