Chemical Components in the PDB

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OSE : Summary

Code

OSE

One-letter code

S

Molecule name

O-SULFO-L-SERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 O-sulfo-L-serine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-sulfooxy-propanoic acid

Formula

C3 H7 N O6 S

Formal charge

0

Molecular weight

185.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)OCC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CO[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)N)OS(=O)(=O)O
Canonical SMILES CACTVS 3.341 N[C@@H](CO[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)N)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

IUPAC InChI key

LFZGUGJDVUUGLK-REOHCLBHSA-N
OSE

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2005-02-24

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



OSE : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -1.027 -2.041 -1.535
2 CA C CA S N N 0 -0.469 -2.117 -0.207
3 CB C CB N N N 0 -0.564 -0.783 0.519
4 OG O OG N N N 0 -0.039 -0.928 1.833
5 C C C N N N 0 -1.234 -3.187 0.543
6 O O O N N N 0 -2.43 -3.415 0.42
7 S S S N N N 0 -0.016 0.356 2.843
8 O1S O O1S N N N 0 0.791 1.388 2.219
9 O2S O O2S N N N 0 -1.373 0.648 3.265
10 O3S O O3S N N N 0 0.806 -0.192 4.141
11 OXT O OXT N N Y 0 -0.443 -3.852 1.425
12 H H H N N N 0 -2.004 -1.827 -1.642
13 H2 H HN2 N N Y 0 -0.492 -2.397 -2.309
14 HA H HA N N N 0 0.572 -2.429 -0.348
15 HB2 H 1HB N N N 0 -1.606 -0.457 0.608
16 HB3 H 2HB N N N 0 0.0 0.0 0.0
17 H3S H H3S N N N 0 0.477 -1.035 4.53
18 HXT H HXT N N Y 0 -0.898 -4.534 1.963



OSE : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.44 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA CB C C sing 1.52 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.1 N N
7 CB OG C O sing 1.42 N N
8 CB HB2 C H sing 1.1 N N
9 CB HB3 C H sing 1.1 N N
10 OG S O S sing 1.63 N N
11 C O C O doub 1.22 N N
12 C OXT C O sing 1.36 N N
13 S O1S S O doub 1.45 N N
14 S O2S S O doub 1.45 N N
15 S O3S S O sing 1.63 N N
16 O3S H3S O H sing 0.98 N N
17 OXT HXT O H sing 0.98 N N



OSE : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
OSE 1ea7 Open in New Window Polymer component 1 1
OSE 1yln Open in New Window Polymer component 1 1
OSE 2pvv Open in New Window Bound ligand 1 1
OSE 4hf7 Open in New Window Polymer component 1 1
OSE 5v8d Open in New Window Polymer component 2 1
OSE 6dwq Open in New Window Polymer component 1 1
OSE 6dwr Open in New Window Polymer component 4 4
OSE 6hoo Open in New Window Polymer component 2 1
OSE 7s7d Open in New Window Polymer component 1 1