38K

3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid

Created:	2014-07-07
Last modified:	2014-12-03

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1 entries where 38K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	23

2D diagram of 38K

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Chemical Component Summary
Name	3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoyl-quinolin-4-yl]amino]benzoic acid
Formula	C₂₂ H₁₉ N₅ O₆ S
Molecular Weight	481.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(ccc1)Nc4c(cnc3cc(c2cnc(OC)nc2OC)ccc34)S(=O)(=O)N
SMILES	CACTVS	3.385	COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)
InChIKey	InChI	1.03	MLYRMKRMNOWBAV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	57334939
ChEMBL	CHEMBL3746548

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.