Chemical Components in the PDB

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8DY : Summary

Code

8DY

One-letter code

X

Molecule name

3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6 3-azanyl-6-[4-[(2~{S})-1-(dimethylamino)propan-2-yl]sulfonylphenyl]-~{N}-phenyl-pyrazine-2-carboxamide

Formula

C22 H25 N5 O3 S

Formal charge

0

Molecular weight

439.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(=O)Nc2ccccc2)N)cc3
SMILES CACTVS 3.385 C[CH](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N
Canonical SMILES CACTVS 3.385 C[C@@H](CN(C)C)[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3ccccc3)N

IUPAC InChI

InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)/t15-/m0/s1

IUPAC InChI key

GNEFGLFGNKFHAR-HNNXBMFYSA-N
8DY

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-26

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned