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BioLiP

PDB CCD ID: Q27
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O
InChI: InChI=1S/C21H20N4O/c1-3-26-18-9-8-13-6-4-5-7-14(13)19(18)15-11-17-16(10-12(15)2)20(22)25-21(23)24-17/h4-11H,3H2,1-2H3,(H4,22,23,24,25)
InChIKey: DYQBRXOQGFCHCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)N
ACDLabs 12.01n4c1c(cc(c(c1)c3c2ccccc2ccc3OCC)C)c(nc4N)N
CACTVS 3.370CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4cc3C
Name:7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine
ChEMBL: CHEMBL1818128
ZINC: ZINC000072116527
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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