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Summary Geometry Related PDB entries

D4A

Summary

Name:	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Formula:	C26 H18 Cl F N2 O3 S2
Formal charge:	0
Formula weight:	525.014 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits	2.0.6	(2~{R})-5-(2-chlorophenyl)sulfanyl-2-[6-[(4-fluorophenyl)amino]pyridin-2-yl]-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
InChI	InChI	1.03	InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
InChIKey	InChI	1.03	FGGVZLMILAHJIQ-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)SC2=C(CC(OC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl

227344

数据于2024-11-13公开中

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