Chemical Components in the PDB

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13P : Summary

Code

13P

One-letter code

X

Molecule name

1,3-DIHYDROXYACETONEPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxy-2-oxopropyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 (3-hydroxy-2-oxo-propyl) dihydrogen phosphate

Formula

C3 H7 O6 P

Formal charge

0

Molecular weight

170.058 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(=O)CO
SMILES CACTVS 3.341 OCC(=O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 OCC(=O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

IUPAC InChI key

GNGACRATGGDKBX-UHFFFAOYSA-N
13P

wwPDB Information

Atom count

17 (10 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



13P : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 P P P N N N 0 0.028 -0.04 -1.864
2 O1P O O1P N N N 0 0.751 -1.323 -2.013
3 O2P O O2P N N N 0 -1.125 0.057 -2.983
4 O3P O O3P N N N 0 1.06 1.181 -2.048
5 O1 O O1 N N N 0 -0.636 0.033 -0.4
6 C1 C C1 N N N 0 0.431 -0.058 0.543
7 C2 C C2 N N N 0 -0.126 0.005 1.942
8 O2 O O2 N N Y 0 -1.316 0.118 2.112
9 C3 C C3 N N N 0 0.8 -0.071 3.127
10 O3 O O3 N N N 0 0.038 0.01 4.334
11 HOP2 H 2HOP N N N 0 -0.685 0.009 -3.843
12 HOP3 H 3HOP N N N 0 0.549 1.996 -1.944
13 H11 H 1H1 N N N 0 1.124 0.769 0.39
14 H12 H 2H1 N N N 0 0.958 -1.002 0.405
15 H31 H 1H3 N N N 0 1.509 0.756 3.089
16 H32 H 2H3 N N N 0 1.343 -1.016 3.104
17 HO3 H HO3 N N N 0 0.667 -0.042 5.066



13P : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P O1P P O doub 1.48 N N
2 P O2P P O sing 1.61 N N
3 P O3P P O sing 1.61 N N
4 P O1 P O sing 1.61 N N
5 O2P HOP2 O H sing 0.97 N N
6 O3P HOP3 O H sing 0.97 N N
7 O1 C1 O C sing 1.43 N N
8 C1 C2 C C sing 1.51 N N
9 C1 H11 C H sing 1.09 N N
10 C1 H12 C H sing 1.09 N N
11 C2 O2 C O doub 1.21 N N
12 C2 C3 C C sing 1.51 N N
13 C3 O3 C O sing 1.43 N N
14 C3 H31 C H sing 1.09 N N
15 C3 H32 C H sing 1.09 N N
16 O3 HO3 O H sing 0.97 N N



13P : Used in PDB Entries

Total Number of PDB Entries: 56
Ligand Code PDB Entry ID Type Total Distinct
13P 1ado Open in New Window Bound ligand 2 1
13P 1e47 Open in New Window Bound ligand 1 1
13P 1e48 Open in New Window Bound ligand 1 1
13P 1fdj Open in New Window Bound ligand 4 1
13P 1j4e Open in New Window Bound ligand 4 1
13P 1k8y Open in New Window Bound ligand 1 1
13P 1ney Open in New Window Bound ligand 2 1
13P 1nf0 Open in New Window Bound ligand 2 1
13P 1ok4 Open in New Window Bound ligand 10 1
13P 1wpq Open in New Window Bound ligand 2 1
13P 2fjk Open in New Window Bound ligand 4 1
13P 2qjh Open in New Window Bound ligand 20 1
13P 2qji Open in New Window Bound ligand 20 1
13P 2qut Open in New Window Bound ligand 4 1
13P 2quu Open in New Window Bound ligand 4 1
13P 2r4e Open in New Window Bound ligand 2 1
13P 2r4j Open in New Window Bound ligand 2 1
13P 2v2a Open in New Window Bound ligand 1 1
13P 2wm1 Open in New Window Bound ligand 1 1
13P 3bv4 Open in New Window Bound ligand 1 1
13P 3bxe Open in New Window Bound ligand 2 1
13P 3bxf Open in New Window Bound ligand 1 1
13P 3dfo Open in New Window Bound ligand 4 1
13P 3dfs Open in New Window Bound ligand 4 1
13P 3ekl Open in New Window Bound ligand 2 1
13P 3ekz Open in New Window Bound ligand 2 1
13P 3mhg Open in New Window Bound ligand 4 1
13P 3q94 Open in New Window Bound ligand 2 1
13P 3r1m Open in New Window Bound ligand 1 1
13P 3t2c Open in New Window Bound ligand 2 1
13P 3t2g Open in New Window Bound ligand 2 1
13P 4c25 Open in New Window Bound ligand 1 1
13P 4rgq Open in New Window Bound ligand 3 1
13P 4ymz Open in New Window Bound ligand 2 1
13P 5f2g Open in New Window Bound ligand 1 1
13P 5f4s Open in New Window Bound ligand 2 1
13P 5f4w Open in New Window Bound ligand 1 1
13P 5ktn Open in New Window Bound ligand 1 1
13P 5tk3 Open in New Window Bound ligand 1 1
13P 5tkc Open in New Window Bound ligand 1 1
13P 5tkl Open in New Window Bound ligand 1 1
13P 5uck Open in New Window Bound ligand 2 1
13P 5ucn Open in New Window Bound ligand 2 1
13P 5ucp Open in New Window Bound ligand 1 1
13P 5ucz Open in New Window Bound ligand 2 1
13P 5ud0 Open in New Window Bound ligand 1 1
13P 5ud2 Open in New Window Bound ligand 2 1
13P 5ujw Open in New Window Bound ligand 2 1
13P 5vjd Open in New Window Bound ligand 2 1
13P 5vjf Open in New Window Bound ligand 2 1
13P 6btg Open in New Window Bound ligand 1 1
13P 6e90 Open in New Window Bound ligand 2 1
13P 6iuy Open in New Window Bound ligand 2 1
13P 6nso Open in New Window Bound ligand 1 1
13P 7nc7 Open in New Window Bound ligand 2 1
13P 8q5a Open in New Window Bound ligand 1 1