KLP

N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide

Created:	2019-01-02
Last modified:	2019-03-13

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1 entries where KLP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	6

2D diagram of KLP

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Chemical Component Summary
Name	N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[(2,6-dimethylphenyl)methylamino]-7-methoxy-indeno[1,2-c]pyrazol-6-yl]methanesulfonamide
Formula	C₂₁ H₂₂ N₄ O₃ S
Molecular Weight	410.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)NC4=CC3=CC=1C(N=NC=1NCc2c(cccc2C)C)=C3C=C4OC
SMILES	CACTVS	3.385	COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C
Canonical SMILES	CACTVS	3.385	COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C
InChI	InChI	1.03	InChI=1S/C21H22N4O3S/c1-12-6-5-7-13(2)17(12)11-22-21-16-8-14-9-18(25-29(4,26)27)19(28-3)10-15(14)20(16)23-24-21/h5-10,25H,11H2,1-4H3,(H,22,24)
InChIKey	InChI	1.03	YLMQFWXDIVNPGV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138753298

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.