Chemical Components in the PDB

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PCA : Summary

Code

PCA

One-letter code

Q

Molecule name

PYROGLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-oxo-L-proline
OpenEye OEToolkits 1.5.0 (2S)-5-oxopyrrolidine-2-carboxylic acid

Formula

C5 H7 N O3

Formal charge

0

Molecular weight

129.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1NC(=O)CC1
SMILES CACTVS 3.341 OC(=O)[CH]1CCC(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)NC1C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H]1CCC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CC(=O)N[C@@H]1C(=O)O

IUPAC InChI

InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

IUPAC InChI key

ODHCTXKNWHHXJC-VKHMYHEASA-N
PCA

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLN

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned