Chemical Components in the PDB

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OWF : Summary

Code

OWF

One-letter code

X

Molecule name

(3S)-3-hydroxy-D-asparagine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-hydroxy-D-asparagine
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-2,4-bis(azanyl)-3-oxidanyl-4-oxidanylidene-butanoic acid

Formula

C4 H8 N2 O4

Formal charge

0

Molecular weight

148.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)C(O)C(N)C(O)=O
SMILES CACTVS 3.385 N[CH]([CH](O)C(N)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C(=O)N)O)(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@H]([C@H](O)C(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [C@@H]([C@@H](C(=O)N)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m1/s1

IUPAC InChI key

VQTLPSCRBFYDNX-NCGGTJAESA-N
OWF

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-18

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned