Chemical Components in the PDB

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PPR : Summary

Code

PPR

One-letter code

X

Molecule name

PHOSPHONOPYRUVATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-oxo-3-phosphonopropanoic acid
OpenEye OEToolkits 1.5.0 2-oxo-3-phosphono-propanoic acid

Formula

C3 H5 O6 P

Formal charge

0

Molecular weight

168.042 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)CP(=O)(O)O
SMILES CACTVS 3.341 OC(=O)C(=O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

IUPAC InChI key

CHDDAVCOAOFSLD-UHFFFAOYSA-N
PPR

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PPR : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.246 -0.013 2.491
2 O1 O O1 N N N 0 1.421 -0.073 2.784
3 O2' O O2' N N N 0 -0.687 0.022 3.46
4 C2 C C2 N N N 0 -0.163 0.02 1.058
5 C3 C C3 N N N 0 0.882 -0.019 -0.025
6 O2 O O2 N N N 0 -1.334 0.079 0.767
7 P P P N N N 0 0.069 0.035 -1.656
8 O1P O O1P N N N 0 -0.716 1.284 -1.774
9 O2P O O2P N N N 0 1.186 -0.007 -2.814
10 O3P O O3P N N N 0 -0.912 -1.232 -1.809
11 H2'O H OH2' N N N 0 -0.421 0.0 4.389
12 H31 H 1H3 N N N 0 1.546 0.838 0.078
13 H32 H 2H3 N N N 0 1.46 -0.939 0.061
14 H2P H H2P N N N 0 0.715 0.023 -3.658
15 H3P H H3P N N N 0 -0.362 -2.023 -1.727



PPR : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.21 N N
2 C1 O2' C O sing 1.35 N N
3 C1 C2 C C sing 1.49 N N
4 O2' H2'O O H sing 0.97 N N
5 C2 C3 C C sing 1.51 N N
6 C2 O2 C O doub 1.21 N N
7 C3 P C P sing 1.82 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 P O1P P O doub 1.48 N N
11 P O2P P O sing 1.61 N N
12 P O3P P O sing 1.61 N N
13 O2P H2P O H sing 0.97 N N
14 O3P H3P O H sing 0.97 N N



PPR : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
PPR 1kc7 Open in New Window Bound ligand 1 1
PPR 2hjp Open in New Window Bound ligand 1 1