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BioLiP

PDB CCD ID: A1AI6
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N6 O2
InChI: InChI=1S/C16H16N6O2/c1-22-5-6-24-13-4-2-3-12(14(13)22)20-16(23)19-11-7-10-8-18-21-15(10)17-9-11/h2-4,7-9H,5-6H2,1H3,(H,17,18,21)(H2,19,20,23)
InChIKey: WLZQKSBJGIMOOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
OpenEye OEToolkits 2.0.7CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4nc3
ACDLabs 12.01O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C)c21
Name:N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea
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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