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BioLiP

PDB CCD ID: S2Z
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O2
InChI: InChI=1S/C19H21N3O2/c1-12(14-8-6-5-7-9-14)20-19-15-10-17(23-3)18(24-4)11-16(15)21-13(2)22-19/h5-12H,1-4H3,(H,20,21,22)/t12-/m1/s1
InChIKey: SQSDNOVLVOTMJE-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)NC(C)c3ccccc3)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3ccccc3)c2cc1OC
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccccc3)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2cc1OC
Name:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
ChEMBL: CHEMBL5087955
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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