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BioLiP

PDB CCD ID: 74K
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N9 O
InChI: InChI=1S/C20H19N9O/c1-28-18(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-16(21)15(25-14)12-9-24-29(11-12)19(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)C(=O)N)N)C4(CC4)c5ccccc5
Name:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
ChEMBL: CHEMBL4061055
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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