KA5

5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine

Created:	2009-09-14
Last modified:	2011-06-04

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1 entries where KA5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of KA5

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Chemical Component Summary
Name	5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
Systematic Name (OpenEye OEToolkits)	5-chloro-N6-[(2,5-dimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
Formula	C₁₇ H₁₈ Cl N₅ O₂
Molecular Weight	359.81
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC
SMILES	CACTVS	3.352	COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)OC
Canonical SMILES	CACTVS	3.352	COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)OC
InChI	InChI	1.03	InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKey	InChI	1.03	ZQYDKYDSKVGDJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL138060
PubChem	461920
ChEMBL	CHEMBL138060

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.