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BioLiP Library

PDB CCD ID: 7UO
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N6 O3
InChI: InChI=1S/C21H24N6O3/c1-3-26-12-15-8-14(4-5-17(15)22-7-6-20(26)29)10-24-21(30)16-11-23-18-9-19(28)25-27(18)13(16)2/h4-5,8,11,22H,3,6-7,9-10,12H2,1-2H3,(H-,24,25,28,30)/p+1
InChIKey: LHEOUBYGNUOQPC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O
OpenEye OEToolkits 2.0.7CCN1Cc2cc(ccc2NCCC1=O)CNC(=O)c3cnc4[n+](c3C)NC(=O)C4
Name:~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-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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