Chemical Components in the PDB

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6EY : Summary

Code

6EY

One-letter code

X

Molecule name

(6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one
OpenEye OEToolkits 2.0.4 (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(3-hydroxyphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

Formula

C21 H16 Cl N O3 S2

Formal charge

0

Molecular weight

429.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(C(=O)NC(CC=1O)(c2cccc(O)c2)c3ccsc3)Sc4ccccc4Cl
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(O)c4
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(c3)O)c4ccsc4)O)Cl
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(O)c4
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3cccc(c3)O)c4ccsc4)O)Cl

IUPAC InChI

InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(25)11-21(23-20(19)26,14-8-9-27-12-14)13-4-3-5-15(24)10-13/h1-10,12,24-25H,11H2,(H,23,26)/t21-/m1/s1

IUPAC InChI key

OMRJWBOJLQCFAO-OAQYLSRUSA-N
6EY

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2016-09-09

Status

Released

Obsoleted

Not Assigned