Chemical Components in the PDB

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D0V : Summary

Code

D0V

One-letter code

X

Molecule name

(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-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-1,3-dihydropyridin-6-one

Formula

C26 H19 Cl F N3 O2 S2

Formal charge

0

Molecular weight

524.029 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(C(=O)NC(CC=1O)(c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5Cl
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl

IUPAC InChI

InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,32H,14H2,(H,29,30)(H,31,33)/t26-/m1/s1

IUPAC InChI key

DWLKRUDKKCFGMS-AREMUKBSSA-N
D0V

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