Chemical Components in the PDB

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UYS : Summary

Code

UYS

One-letter code

X

Molecule name

3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7 3-azanyl-~{N}-[bis(azanyl)methylidene]-5-(dimethylamino)-6-(2-phenylethynyl)pyrazine-2-carboxamide

Formula

C16 H17 N7 O

Formal charge

0

Molecular weight

323.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc2ccccc2
SMILES CACTVS 3.385 CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2
Canonical SMILES CACTVS 3.385 CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2

IUPAC InChI

InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)

IUPAC InChI key

RQKKLGFFJIDEHC-UHFFFAOYSA-N
UYS

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-08

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned