Chemical Components in the PDB

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PDW : Summary

Code

PDW

One-letter code

X

Molecule name

methyl D-prolinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl D-prolinate
OpenEye OEToolkits 1.7.6 methyl (2R)-pyrrolidine-2-carboxylate

Formula

C6 H11 N O2

Formal charge

0

Molecular weight

129.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C1NCCC1
SMILES CACTVS 3.370 COC(=O)[CH]1CCCN1
SMILES OpenEye OEToolkits 1.7.6 COC(=O)C1CCCN1
Canonical SMILES CACTVS 3.370 COC(=O)[C@H]1CCCN1
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)[C@H]1CCCN1

IUPAC InChI

InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1

IUPAC InChI key

BLWYXBNNBYXPPL-RXMQYKEDSA-N
PDW

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-30

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned