0TO

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

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

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1 entries where 0TO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	17

2D diagram of 0TO

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Chemical Component Summary
Name	N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
Systematic Name (OpenEye OEToolkits)	N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine
Formula	C₁₆ H₁₄ Cl N₃ O₂
Molecular Weight	315.754
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
SMILES	CACTVS	3.370	COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
SMILES	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
Canonical SMILES	CACTVS	3.370	COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)Cl
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	GFNNBHLJANVSQV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL7917
PubChem	2051
ChEMBL	CHEMBL7917
ChEBI	CHEBI:75404

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.