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BioLiP

PDB CCD ID: HJ0
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N7 O
InChI: InChI=1S/C15H17N7O/c1-8-5-10(21-20-8)19-14(23)9-6-22(15(2)3-4-15)13-11(9)12(16)17-7-18-13/h5-7H,3-4H2,1-2H3,(H2,16,17,18)(H2,19,20,21,23)
InChIKey: VKNSWNWSJODLGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)NC(=O)c2cn(c3c2c(ncn3)N)C4(CC4)C
CACTVS 3.385Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23)C4(C)CC4)c1
Name:4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-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).
  • 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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