Chemical Components in the PDB

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D0Y : Summary

Code

D0Y

One-letter code

X

Molecule name

(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-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-[3-[(4-fluorophenyl)amino]phenyl]-4-oxidanyl-2-thiophen-3-yl-3~{H}-pyran-6-one

Formula

C27 H19 Cl F N O3 S2

Formal charge

0

Molecular weight

524.026 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(C(=O)OC(CC=1O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccccc5Cl
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl

IUPAC InChI

InChI=1S/C27H19ClFNO3S2/c28-22-6-1-2-7-24(22)35-25-23(31)15-27(33-26(25)32,18-12-13-34-16-18)17-4-3-5-21(14-17)30-20-10-8-19(29)9-11-20/h1-14,16,30-31H,15H2/t27-/m1/s1

IUPAC InChI key

QPBCHTHNMVCMPG-HHHXNRCGSA-N
D0Y

wwPDB Information

Atom count

54 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-13

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned