Chemical Components in the PDB

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D3S : Summary

Code

D3S

One-letter code

X

Molecule name

(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one

Systematic names

ProgramVersionName
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

Formula

C23 H17 Cl O4 S

Formal charge

0

Molecular weight

424.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3)c4ccccc4O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@@]2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O

IUPAC InChI

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

IUPAC InChI key

ARSBHTFMIZULEW-QHCPKHFHSA-N
D3S

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-17

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned