Chemical Components in the PDB

pdbe.org/chem
spacer

G2H : Summary

Code

G2H

One-letter code

X

Molecule name

2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE

Synonyms

GLYCEROL-2-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxy-1-(hydroxymethyl)ethyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 1,3-dihydroxypropan-2-yl dihydrogen phosphate

Formula

C3 H9 O6 P

Formal charge

0

Molecular weight

172.074 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

IUPAC InChI key

DHCLVCXQIBBOPH-UHFFFAOYSA-N
G2H

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



G2H : 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 C1 C C1 N N N 0 1.272 -0.021 1.853
2 C2 C C2 N N N 0 0.025 -0.4 1.051
3 C3 C C3 N N N 0 -1.153 -0.604 2.005
4 H11 H H11 N N N 0 3.135 0.404 1.507
5 H11A H 1H1 N N N 0 1.507 -0.82 2.557
6 H12 H 2H1 N N N 0 1.084 0.901 2.402
7 H2 H H2 N N N 0 0.213 -1.323 0.502
8 H31 H H31 N N N 0 -2.147 0.435 3.311
9 H31A H 1H3 N N N 0 -0.917 -1.402 2.708
10 H32 H 2H3 N N N 0 -2.04 -0.873 1.433
11 H3P H H3P N N N 0 -0.511 0.706 -3.306
12 H4P H H4P N N N 0 1.868 0.166 -1.539
13 O11 O O11 N N N 0 2.372 0.168 0.962
14 O1P O O1P N N N 0 -0.283 0.646 0.129
15 O2P O O2P N N N 0 -1.208 -1.095 -1.446
16 O31 O O31 N N N 0 -1.398 0.606 2.723
17 O3P O O3P N N N 0 -0.56 1.132 -2.44
18 O4P O O4P N N N 0 1.256 -0.578 -1.614
19 P P P N N N 0 -0.22 0.0020 -1.345



G2H : 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 C1 C2 C C sing 1.53 N N
2 C1 O11 C O sing 1.43 N N
3 C1 H11A C H sing 1.09 N N
4 C1 H12 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 O1P C O sing 1.43 N N
7 C2 H2 C H sing 1.09 N N
8 C3 O31 C O sing 1.43 N N
9 C3 H31A C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 P O1P P O sing 1.61 N N
12 P O2P P O doub 1.48 N N
13 P O3P P O sing 1.61 N N
14 P O4P P O sing 1.61 N N
15 O11 H11 O H sing 0.97 N N
16 O31 H31 O H sing 0.97 N N
17 O3P H3P O H sing 0.97 N N
18 O4P H4P O H sing 0.97 N N



G2H : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
G2H 1woa Open in New Window Bound ligand 4 1
G2H 3uwz Open in New Window Bound ligand 2 1