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BioLiP

PDB CCD ID: AXE
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N3 O2
InChI: InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1
InChIKey: YREPTYNUQVYXCF-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6C[C@H](c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC
Name:6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]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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