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Summary Geometry Related PDB entries

D3S

Summary

Name:	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
Formula:	C23 H17 Cl O4 S
Formal charge:	0
Formula weight:	424.897 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
OpenEye OEToolkits	2.0.6	(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(2-hydroxyphenyl)-4-oxidanyl-2-phenyl-3~{H}-pyran-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
InChI	InChI	1.03	InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
InChIKey	InChI	1.03	ARSBHTFMIZULEW-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3)c4ccccc4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)[C@@]2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O

221716

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