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Summary Geometry Related PDB entries

A1JLK

Summary

Name:	~{N}-[2-chloranyl-4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C26 H25 Cl N6 O3 S
Formal charge:	0
Formula weight:	537.033 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[2-chloranyl-4-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H25ClN6O3S/c1-16-9-17(2)30-26(29-16)37-15-24(34)31-20-6-4-5-18(10-20)14-36-21-7-8-23(22(27)11-21)32-25(35)19-12-28-33(3)13-19/h4-13H,14-15H2,1-3H3,(H,31,34)(H,32,35)
InChIKey	InChI	1.06	QNZYMVMEVWRUCW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2Cl
SMILES	CACTVS	3.385	Cn1cc(cn1)C(=O)Nc2ccc(OCc3cccc(NC(=O)CSc4nc(C)cc(C)n4)c3)cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)Cl)NC(=O)c4cnn(c4)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)COc3ccc(c(c3)Cl)NC(=O)c4cnn(c4)C)C

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