Chemical Components in the PDB

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9DU : Summary

Code

9DU

One-letter code

X

Molecule name

(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-methyl-~{N}-(phenylmethyl)-3-sulfanyl-propanamide

Formula

C11 H15 N O S

Formal charge

0

Molecular weight

209.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CS)C(=O)NCc1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(CS)C(=O)NCc1ccccc1
Canonical SMILES CACTVS 3.385 C[C@@H](CS)C(=O)NCc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CS)C(=O)NCc1ccccc1

IUPAC InChI

InChI=1S/C11H15NOS/c1-9(8-14)11(13)12-7-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,12,13)/t9-/m0/s1

IUPAC InChI key

OOFLQSFFPITNLC-VIFPVBQESA-N
9DU

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-20

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned