6QK

2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid

Created:	2016-05-24
Last modified:	2017-02-08

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1 entries where 6QK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 6QK

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Chemical Component Summary
Name	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
Formula	C₁₃ H₁₁ Cl N₂ O₄ S
Molecular Weight	326.755
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
SMILES	OpenEye OEToolkits	2.0.5	COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC
Canonical SMILES	CACTVS	3.385	COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
Canonical SMILES	OpenEye OEToolkits	2.0.5	COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC
InChI	InChI	1.03	InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKey	InChI	1.03	QEGVVEOAVNHRAA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91781
ChEMBL	CHEMBL2251593

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