Chemical Components in the PDB

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O : Summary

Code

O

One-letter code

X

Molecule name

OXYGEN ATOM

Systematic names

ProgramVersionName
ACDLabs 10.04 water
OpenEye OEToolkits 1.5.0 oxidane

Formula

O

Formal charge

0

Molecular weight

15.999 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O
SMILES CACTVS 3.341 [O]
SMILES OpenEye OEToolkits 1.5.0 O
Canonical SMILES CACTVS 3.341 [O]
Canonical SMILES OpenEye OEToolkits 1.5.0 O

IUPAC InChI

InChI=1S/H2O/h1H2

IUPAC InChI key

XLYOFNOQVPJJNP-UHFFFAOYSA-N
O

wwPDB Information

Atom count

1 (1 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



O : Atoms of Molecule

Total Number of Atoms: 1
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 0.0 0.0 0.0



O : Chemical Bonds

Total Number of Bonds: 0
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic



O : Used in PDB Entries

Total Number of PDB Entries: 85
Ligand Code PDB Entry ID Type Total Distinct
O 1a65 Open in New Window Bound ligand 1 1
O 1adl Open in New Window Bound ligand 3 1
O 1b0k Open in New Window Bound ligand 1 1
O 1c96 Open in New Window Bound ligand 1 1
O 1c97 Open in New Window Bound ligand 1 1
O 1cls Open in New Window Bound ligand 2 1
O 1dic Open in New Window Bound ligand 2 1
O 1dmr Open in New Window Bound ligand 2 1
O 1dz9 Open in New Window Bound ligand 1 1
O 1ebe Open in New Window Bound ligand 1 1
O 1enn Open in New Window Bound ligand 3 1
O 1eu1 Open in New Window Bound ligand 2 1
O 1g5l Open in New Window Bound ligand 1 1
O 1g8j Open in New Window Bound ligand 2 1
O 1g8k Open in New Window Bound ligand 4 1
O 1gj2 Open in New Window Bound ligand 1 1
O 1gkm Open in New Window Bound ligand 1 1
O 1gwf Open in New Window Bound ligand 1 1
O 1h55 Open in New Window Bound ligand 1 1
O 1hch Open in New Window Bound ligand 1 1
O 1kcw Open in New Window Bound ligand 2 1
O 1mqf Open in New Window Bound ligand 1 1
O 1nte Open in New Window Bound ligand 1 1
O 1o9i Open in New Window Bound ligand 6 1
O 1piu Open in New Window Bound ligand 2 1
O 1xdq Open in New Window Bound ligand 5 1
O 2a9e Open in New Window Bound ligand 2 1
O 2cyp Open in New Window Bound ligand 1 1
O 2dmr Open in New Window Bound ligand 1 1
O 2frv Open in New Window Bound ligand 6 1
O 2iqf Open in New Window Bound ligand 2 1
O 2iuf Open in New Window Bound ligand 2 1
O 2j5w Open in New Window Bound ligand 1 1
O 2lh2 Open in New Window Bound ligand 1 1
O 2nyb Open in New Window Bound ligand 4 1
O 2v8u Open in New Window Bound ligand 10 1
O 3ayx Open in New Window Bound ligand 10 1
O 3ayz Open in New Window Bound ligand 10 1
O 3cg8 Open in New Window Bound ligand 3 1
O 3ciu Open in New Window Bound ligand 4 1
O 3dmr Open in New Window Bound ligand 2 1
O 3nsd Open in New Window Bound ligand 1 1
O 3o0r Open in New Window Bound ligand 1 1
O 3od3 Open in New Window Bound ligand 1 1
O 3qqx Open in New Window Bound ligand 2 1
O 3uaa Open in New Window Bound ligand 2 1
O 3uab Open in New Window Bound ligand 2 1
O 3uac Open in New Window Bound ligand 2 1
O 3uad Open in New Window Bound ligand 2 1
O 3uae Open in New Window Bound ligand 1 1
O 3ufh Open in New Window Bound ligand 1 1
O 3ufk Open in New Window Bound ligand 2 1
O 3vm9 Open in New Window Bound ligand 2 1
O 4aay Open in New Window Bound ligand 4 1
O 4d02 Open in New Window Bound ligand 1 1
O 4dmr Open in New Window Bound ligand 1 1
O 4e9v Open in New Window Bound ligand 3 1
O 4e9w Open in New Window Bound ligand 3 1
O 4ef3 Open in New Window Bound ligand 1 1
O 4enz Open in New Window Bound ligand 1 1
O 4fon Open in New Window Bound ligand 5 1
O 4gxf Open in New Window Bound ligand 3 1
O 4gy4 Open in New Window Bound ligand 3 1
O 4jo0 Open in New Window Bound ligand 1 1
O 4m3h Open in New Window Bound ligand 2 1
O 4ner Open in New Window Bound ligand 1 1
O 4wtq Open in New Window Bound ligand 2 1
O 4z13 Open in New Window Bound ligand 4 1
O 4ztt Open in New Window Bound ligand 2 1
O 5ce9 Open in New Window Bound ligand 2 1
O 5fnn Open in New Window Bound ligand 2 1
O 5fnp Open in New Window Bound ligand 2 1
O 5fny Open in New Window Bound ligand 2 1
O 5guw Open in New Window Bound ligand 2 1
O 5gux Open in New Window Bound ligand 1 1
O 5imd Open in New Window Bound ligand 1 1
O 5jml Open in New Window Bound ligand 1 1
O 5li0 Open in New Window Bound ligand 9 1
O 5m6b Open in New Window Bound ligand 1 1
O 5mdl Open in New Window Bound ligand 1 1
O 5mkm Open in New Window Bound ligand 2 1
O 5o3k Open in New Window Bound ligand 1 1
O 5sw6 Open in New Window Bound ligand 2 1
O 5sx0 Open in New Window Bound ligand 2 1
O 5y34 Open in New Window Bound ligand 2 1