RCSB PDB - 0TO Ligand Summary Page

0TO

N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

Created: 2012-06-08
Last modified:  2012-06-08

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count38
Aromatic Bond Count17
2D diagram of 0TO

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Chemical Component Summary

NameN-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
Systematic Name (OpenEye OEToolkits)N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine
FormulaC16 H14 Cl N3 O2
Molecular Weight315.754
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
SMILESCACTVS3.370COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
SMILESOpenEye OEToolkits1.7.6COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
Canonical SMILESCACTVS3.370 COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
InChIInChI1.03 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)
InChIKeyInChI1.03 GFNNBHLJANVSQV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL7917
PubChem 2051
ChEMBL CHEMBL7917
ChEBI CHEBI:75404