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BioLiP

PDB CCD ID: HQP
Number of entries in BioLiP: 0
Chemical formula: C21 H17 N7
InChI: InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15-
InChIKey: SEECYRBHJSWALR-HAHDFKILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5
ACDLabs 10.04N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
CACTVS 3.341N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
Name:4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-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).
  • 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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