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BioLiP

PDB CCD ID: VUZ
Number of entries in BioLiP: 1
Chemical formula: C22 H20 Cl N7 O
InChI: InChI=1S/C22H20ClN7O/c1-3-20(31)25-15-6-5-7-16(11-15)26-21-18-10-14(23)8-9-19(18)28-22(29-21)27-17-12-24-30(4-2)13-17/h3,5-13H,1,4H2,2H3,(H,25,31)(H2,26,27,28,29)
InChIKey: FCHNDUSRWAGJES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)NC(=O)C=C)Cl
CACTVS 3.385CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1
Name:~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
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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