Chemical Components in the PDB

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CPM : Summary

Code

CPM

One-letter code

X

Molecule name

S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-benzyl-3-(S-methylsulfonodiimidoyl)propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[(methylsulfonodiimidoyl)methyl]-3-phenyl-propanoic acid

Formula

C11 H16 N2 O2 S

Formal charge

0

Molecular weight

240.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(CS(=N)(=N)C)Cc1ccccc1
SMILES CACTVS 3.341 C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CS(=N)(=N)CC(Cc1ccccc1)C(=O)O
Canonical SMILES CACTVS 3.341 C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O

IUPAC InChI

InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1

IUPAC InChI key

FKHYVJWYNYZPCA-SNVBAGLBSA-N
CPM

wwPDB Information

Atom count

32 (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