Chemical Components in the PDB

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MYT : Summary

Code

MYT

One-letter code

X

Molecule name

METYRAPONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-1,2-dipyridin-3-ylpropan-1-one
OpenEye OEToolkits 1.5.0 2-methyl-1,2-dipyridin-3-yl-propan-1-one

Formula

C14 H14 N2 O

Formal charge

0

Molecular weight

226.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cccnc1)C(c2cccnc2)(C)C
SMILES CACTVS 3.341 CC(C)(c1cccnc1)C(=O)c2cccnc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1cccnc1)C(=O)c2cccnc2
Canonical SMILES CACTVS 3.341 CC(C)(c1cccnc1)C(=O)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1cccnc1)C(=O)c2cccnc2

IUPAC InChI

InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

IUPAC InChI key

FJLBFSROUSIWMA-UHFFFAOYSA-N
MYT

wwPDB Information

Atom count

31 (17 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