Chemical Components in the PDB

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MIL : Summary

Code

MIL

One-letter code

X

Molecule name

MILRINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile
OpenEye OEToolkits 1.5.0 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile

Formula

C12 H9 N3 O

Formal charge

0

Molecular weight

211.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC1=CC(=C(NC1=O)C)c2ccncc2
SMILES CACTVS 3.341 CC1=C(C=C(C#N)C(=O)N1)c2ccncc2
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C=C(C(=O)N1)C#N)c2ccncc2
Canonical SMILES CACTVS 3.341 CC1=C(C=C(C#N)C(=O)N1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C=C(C(=O)N1)C#N)c2ccncc2

IUPAC InChI

InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

IUPAC InChI key

PZRHRDRVRGEVNW-UHFFFAOYSA-N
MIL

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned