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BioLiP Library

PDB CCD ID: BWI
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O
InChI: InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26)
InChIKey: NSRPXCKUNCQCDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5
ACDLabs 12.01N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N
Name:1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
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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