Chemical Components in the PDB

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OSM : Summary

Code

OSM

One-letter code

X

Molecule name

1-(OXIDOSULFANYL)METHANAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(oxidosulfanyl)methanamine

Formula

C H5 N O S

Formal charge

0

Molecular weight

79.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=SCN
SMILES CACTVS 3.341 NC[SH]=O
SMILES OpenEye OEToolkits 1.5.0 C(N)S=O
Canonical SMILES CACTVS 3.341 NC[S@H]=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(N)[S@@H]=O

IUPAC InChI

InChI=1S/CH5NOS/c2-1-4-3/h4H,1-2H2

IUPAC InChI key

KONFWJXIYYGXOO-UHFFFAOYSA-N
OSM

wwPDB Information

Atom count

9 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



OSM : Atoms of Molecule

Total Number of Atoms: 9
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O N N N 0 -1.743 -0.409 0.025
2 S S S S N N 0 -0.579 0.407 0.029
3 C C C N N N 0 0.897 -0.646 -0.032
4 N N N N N N 0 2.1 0.196 -0.028
5 HS H HS N N N 0 -0.601 0.851 -1.241
6 H1 H 1H N N N 0 0.877 -1.248 -0.941
7 H2 H 2H N N N 0 0.91 -1.303 0.838
8 HN1 H 1HN N N N 0 2.131 0.654 0.871
9 HN2 H 2HN N N N 0 2.892 -0.428 -0.062



OSM : Chemical Bonds

Total Number of Bonds: 8
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O S O S doub 1.42 N N
2 S C S C sing 1.81 N N
3 S HS S H sing 1.35 N N
4 C N C N sing 1.47 N N
5 C H1 C H sing 1.09 N N
6 C H2 C H sing 1.09 N N
7 N HN1 N H sing 1.01 N N
8 N HN2 N H sing 1.01 N N



OSM : Used in PDB Entries

Total Number of PDB Entries: 23
Ligand Code PDB Entry ID Type Total Distinct
OSM 2e9e Open in New Window Bound ligand 1 1
OSM 2efb Open in New Window Bound ligand 1 1
OSM 2eha Open in New Window Bound ligand 1 1
OSM 2nqx Open in New Window Bound ligand 1 1
OSM 2z5z Open in New Window Bound ligand 1 1
OSM 3bxi Open in New Window Bound ligand 1 1
OSM 3nak Open in New Window Bound ligand 2 1
OSM 5b72 Open in New Window Bound ligand 1 1
OSM 5gls Open in New Window Bound ligand 2 1
OSM 5wv3 Open in New Window Bound ligand 10 1
OSM 5zgs Open in New Window Bound ligand 1 1
OSM 6a4y Open in New Window Bound ligand 1 1
OSM 6ky7 Open in New Window Bound ligand 4 1
OSM 6l2j Open in New Window Bound ligand 8 1
OSM 6l9t Open in New Window Bound ligand 1 1
OSM 6lco Open in New Window Bound ligand 3 1
OSM 6lf7 Open in New Window Bound ligand 8 1
OSM 6m7e Open in New Window Bound ligand 1 1
OSM 7dlq Open in New Window Bound ligand 3 1
OSM 7dn6 Open in New Window Bound ligand 3 1
OSM 7dn7 Open in New Window Bound ligand 3 1
OSM 8ing Open in New Window Bound ligand 1 1
OSM 9it8 Open in New Window Bound ligand 1 1