Chemical Components in the PDB

pdbe.org/chem
spacer

GXV : Summary

Code

GXV

One-letter code

X

Molecule name

L-glyceraldehyde

Synonyms

Glyceraldehyde
(2S)-2,3-dihydroxypropanal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydroxypropanal
OpenEye OEToolkits 2.0.7 (2~{S})-2,3-bis(oxidanyl)propanal

Formula

C3 H6 O3

Formal charge

0

Molecular weight

90.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(O)C=O
SMILES CACTVS 3.385 OC[CH](O)C=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H](O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H](C=O)O)O

IUPAC InChI

InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

IUPAC InChI key

MNQZXJOMYWMBOU-GSVOUGTGSA-N
GXV

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-18

Last modified at

2020-06-29

Status

Released

Obsoleted

Not Assigned



GXV : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O2 N N N 0 2.35 0.047 0.015
2 C3 C C N N N 0 1.103 0.671 -0.297
3 C2 C C1 S N N 0 -0.023 -0.03 0.466
4 O2 O O1 N N N 0 -0.146 -1.376 0.0030
5 C1 C C2 N N N 0 -1.319 0.702 0.234
6 O1 O O N N N 0 -2.253 0.131 -0.276
7 HO3 H H1 N N N 0 3.11 0.441 -0.435
8 H31 H H2 N N N 0 1.139 1.721 -0.0080
9 H32 H H3 N N N 0 0.917 0.595 -1.369
10 H2 H H4 N N N 0 0.208 -0.032 1.532
11 HO2 H H5 N N N 0 -0.351 -1.45 -0.939
12 H1 H H6 N N N 0 -1.413 1.739 0.524



GXV : Chemical Bonds

Total Number of Bonds: 11
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.21 N N
2 C1 C2 C C sing 1.51 N N
3 O2 C2 O C sing 1.43 N N
4 C2 C3 C C sing 1.53 N N
5 O3 C3 O C sing 1.43 N N
6 O3 HO3 O H sing 0.97 N N
7 C3 H31 C H sing 1.09 N N
8 C3 H32 C H sing 1.09 N N
9 C2 H2 C H sing 1.09 N N
10 O2 HO2 O H sing 0.97 N N
11 C1 H1 C H sing 1.08 N N



GXV : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
GXV 4ptn Open in New Window Bound ligand 4 1
GXV 6gv2 Open in New Window Bound ligand 2 1