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Summary Geometry Related PDB entries

A1KEE

Summary

Name:	~{N}-[(1~{R})-1-cyclohexylethyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-~{N}-methyl-2-methylsulfonyl-benzamide
Formula:	C24 H30 F N O3 S2
Formal charge:	0
Formula weight:	463.628 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-cyclohexylethyl]-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-~{N}-methyl-2-methylsulfonyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H30FNO3S2/c1-16(17-8-6-5-7-9-17)26(2)24(27)21-12-10-18(14-23(21)31(4,28)29)20-13-11-19(25)15-22(20)30-3/h10-17H,5-9H2,1-4H3/t16-/m1/s1
InChIKey	InChI	1.06	BUSMIACWDZJQQH-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)[C@H](C)C3CCCCC3)c(c2)[S](C)(=O)=O
SMILES	CACTVS	3.385	CSc1cc(F)ccc1c2ccc(C(=O)N(C)[CH](C)C3CCCCC3)c(c2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1CCCCC1)N(C)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CCCCC1)N(C)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccc(cc3SC)F

257179

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