Chemical Components in the PDB

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MAW : Summary

Code

MAW

One-letter code

X

Molecule name

4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid
OpenEye OEToolkits 2.0.7 (2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

Formula

C6 H8 O6

Formal charge

0

Molecular weight

176.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C=C(O1)C(=O)O
SMILES CACTVS 3.385 O[CH]1OC(=C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1=C(OC(C(C1O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(O[C@H]([C@H]([C@H]1O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4-,6+/m0/s1

IUPAC InChI key

IAKKJSVSFCTLRY-NVFHJIOMSA-N
MAW

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



MAW : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N Y 0 -1.695 2.427 0.207
2 C1 C C1 R N N 0 -1.073 1.206 0.616
3 C2 C C2 S N N 0 -1.883 0.013 0.091
4 O2 O O2 N N N 0 -1.879 0.02 -1.338
5 C3 C C3 S N N 0 -1.227 -1.274 0.603
6 O3 O O3 N N N 0 -1.765 -2.395 -0.1
7 C4 C C4 N N N 0 0.259 -1.205 0.375
8 C5 C C5 N N N 0 0.885 -0.062 0.136
9 O5 O O5 N N N 0 0.246 1.131 0.069
10 C6 C C6 N N N 0 2.344 -0.09 -0.067
11 O6A O O6A N N N 0 2.945 -1.145 -0.014
12 O6B O O6B N N N 0 3.013 1.054 -0.313
13 H1 H H1 N N N 0 -1.023 1.166 1.704
14 H2 H H2 N N N 0 -2.908 0.074 0.456
15 HO2 H HO2 N N Y 0 -2.263 0.816 -1.729
16 H3 H H3 N N N 0 -1.426 -1.384 1.669
17 HO3 H HO3 N N Y 0 -1.395 -3.246 0.173
18 H4 H H4 N N N 0 0.834 -2.118 0.408
19 HO1 H HO1 N N Y 0 -1.234 3.222 0.507
20 HO6B H HO6B N N N 0 3.969 0.986 -0.439



MAW : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.43 N N
2 C1 C2 C C sing 1.53 N N
3 C1 O5 C O sing 1.43 N N
4 C1 H1 C H sing 1.09 N N
5 C2 O2 C O sing 1.43 N N
6 C2 C3 C C sing 1.53 N N
7 C2 H2 C H sing 1.09 N N
8 O2 HO2 O H sing 0.97 N N
9 C3 O3 C O sing 1.43 N N
10 C3 C4 C C sing 1.5 N N
11 C3 H3 C H sing 1.09 N N
12 O3 HO3 O H sing 0.97 N N
13 C4 C5 C C doub 1.32 N N
14 C4 H4 C H sing 1.08 N N
15 C5 O5 C O sing 1.36 N N
16 C5 C6 C C sing 1.47 N N
17 C6 O6A C O doub 1.22 N N
18 C6 O6B C O sing 1.35 N N
19 O1 HO1 O H sing 0.97 N N
20 O6B HO6B O H sing 0.97 N N



MAW : Used in PDB Entries

Total Number of PDB Entries: 18
Ligand Code PDB Entry ID Type Total Distinct
MAW 1hv6 Open in New Window s 1 1
MAW 2zaa Open in New Window s 1 1
MAW 3a09 Open in New Window s 1 1
MAW 3afl Open in New Window s 1 1
MAW 3vlv Open in New Window s 1 1
MAW 4f10 Open in New Window s 1 1
MAW 4f13 Open in New Window s 1 1
MAW 4tqu Open in New Window s 1 1
MAW 4xig Open in New Window s 1 1
MAW 5h71 Open in New Window s 2 1
MAW 6jhx Open in New Window s 2 1
MAW 7bm6 Open in New Window s 2 1
MAW 7d2a Open in New Window s 1 1
MAW 7o84 Open in New Window s 2 2
MAW 7ory Open in New Window s 1 1
MAW 7p25 Open in New Window s 1 1
MAW 7p90 Open in New Window s 1 1
MAW 8rbn Open in New Window s 1 1