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

2024-09-27

Status

Released

Obsoleted

Not Assigned



ALS : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C1 N N N 0 2.806 -0.027 0.111
2 O O O1 N N N 0 3.24 -0.768 0.961
3 CA C C2 S N N 0 1.576 -0.414 -0.669
4 N N N1 N N N 0 1.378 -1.867 -0.584
5 CB C C3 S N N 0 0.356 0.302 -0.085
6 OG O O2 N N N 0 0.495 1.712 -0.273
7 OS1 O O3 N N N 0 -0.826 -0.152 -0.748
8 S S S1 N N N 0 -2.074 -0.122 0.121
9 OS2 O O4 N N N 0 -3.093 -0.784 -0.616
10 OS3 O O5 N N N 0 -1.668 -0.527 1.421
11 OS4 O O6 N N N 0 -2.506 1.333 0.239
12 OXT O O7 N N Y 0 3.416 1.143 -0.135
13 HA H H1 N N N 0 1.701 -0.124 -1.713
14 H2 H H2 N N Y 0 1.259 -2.16 0.374
15 H H H3 N N N 0 0.597 -2.159 -1.151
16 HB H H5 N N N 0 0.282 0.083 0.98
17 HG H H6 N N N 0 0.567 1.98 -1.2
18 HXT H H7 N N Y 0 4.202 1.347 0.391
19 HOS4 H H4 N N N 0 -3.299 1.465 0.777



ALS : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C CA C C sing 1.51 N N
3 OG CB O C sing 1.43 N N
4 CA CB C C sing 1.53 N N
5 CA N C N sing 1.47 N N
6 CB OS1 C O sing 1.43 N N
7 OS1 S O S sing 1.52 N N
8 OS3 S O S doub 1.42 N N
9 OS2 S O S doub 1.42 N N
10 S OS4 S O sing 1.52 N N
11 C OXT C O sing 1.34 N N
12 CA HA C H sing 1.09 N N
13 N H2 N H sing 1.01 N N
14 N H N H sing 1.01 N N
15 CB HB C H sing 1.09 N N
16 OG HG O H sing 0.97 N N
17 OXT HXT O H sing 0.97 N N
18 OS4 HOS4 O H sing 0.97 N N



ALS : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
ALS 1fsu Open in New Window Polymer component 1 1
ALS 1p49 Open in New Window Polymer component 1 1
ALS 5fql Open in New Window Polymer component 1 1
ALS 6ioz Open in New Window Polymer component 1 1
ALS 8eg3 Open in New Window Polymer component 1 1