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BioLiP

PDB CCD ID: AWT
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O2
InChI: InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1
InChIKey: OYHDNGCDWWAYLR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)c4c[nH]nc4)OC)OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
Name:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
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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