Chemical Components in the PDB

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GN2 : Summary

Code

GN2

One-letter code

X

Molecule name

(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

Formula

C25 H23 Cl N2 O3 S2

Formal charge

0

Molecular weight

499.045 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.5 c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
Canonical SMILES CACTVS 3.385 OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl

IUPAC InChI

InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1

IUPAC InChI key

SUFXXEIVBZJOAP-VWLOTQADSA-N
GN2

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-28

Last modified at

2016-09-09

Status

Released

Obsoleted

Not Assigned