Chemical Components in the PDB

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ALS : Summary

Code

ALS

One-letter code

A

Molecule name

(3S)-3-(sulfooxy)-L-serine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(sulfooxy)-L-serine
OpenEye OEToolkits 1.7.6 (2S,3S)-2-azanyl-3-oxidanyl-3-sulfooxy-propanoic acid

Formula

C3 H7 N O7 S

Formal charge

0

Molecular weight

201.155 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C(OS(O)(=O)=O)O)N)(O)=O
SMILES CACTVS 3.385 N[CH]([CH](O)O[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C(O)OS(=O)(=O)O)(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H]([C@@H](O)O[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [C@H]([C@@H](O)OS(=O)(=O)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1

IUPAC InChI key

MNJOBAOHZQQXIK-GPKNORDASA-N
ALS

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned