Chemical Components in the PDB

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OCQ : Summary

Code

OCQ

One-letter code

X

Molecule name

(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one
OpenEye OEToolkits 1.5.0 (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxo-butyl]pyrrolidin-2-one

Formula

C8 H14 N2 O3

Formal charge

0

Molecular weight

186.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCC1CC(N)C(=O)CO
SMILES CACTVS 3.385 N[CH](C[CH]1CCNC1=O)C(=O)CO
SMILES OpenEye OEToolkits 1.7.5 C1CNC(=O)C1CC(C(=O)CO)N
Canonical SMILES CACTVS 3.385 N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.7.5 C1CNC(=O)[C@@H]1C[C@@H](C(=O)CO)N

IUPAC InChI

InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1

IUPAC InChI key

IZFXLIWWJCODDL-WDSKDSINSA-N
OCQ

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned