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BioLiP

PDB CCD ID: LBK
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N3 O2
InChI: InChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1
InChIKey: RJFMUYZWDLSYSX-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC
CACTVS 3.385COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC
OpenEye OEToolkits 2.0.7CC(c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC
CACTVS 3.385COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
Name:6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
ChEMBL: CHEMBL1714813
ZINC: ZINC000000116772
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)(download the PDF file).
  • 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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