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BioLiP

PDB CCD ID: GVD
Number of entries in BioLiP: 7
Chemical formula: C22 H19 N7
InChI: InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1
InChIKey: AWMNWCNUTIFHRJ-SZLGDNHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5
CACTVS 3.341N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
ACDLabs 10.04N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
Name:[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
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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