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BioLiP

PDB CCD ID: 0TO
Number of entries in BioLiP: 4
Chemical formula: C16 H14 Cl N3 O2
InChI: InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
CACTVS 3.370COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
ACDLabs 12.01Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
Name:N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
ChEMBL: CHEMBL7917
ZINC: ZINC000000116937
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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