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BioLiP

PDB CCD ID: UOP
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N6 O
InChI: InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26)
InChIKey: UFOIVYYYFHTAEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3
CACTVS 3.385CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N
Name:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
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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