Chemical Components in the PDB

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0GZ : Summary

Code

0GZ

One-letter code

X

Molecule name

2-oxo-2H-pyran-4,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-oxo-2H-pyran-4,6-dicarboxylic acid
OpenEye OEToolkits 1.7.6 6-oxidanylidenepyran-2,4-dicarboxylic acid

Formula

C7 H4 O6

Formal charge

0

Molecular weight

184.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(=CC(C(=O)O)=C1)C(=O)O
SMILES CACTVS 3.370 OC(=O)C1=CC(=CC(=O)O1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1=C(C=C(OC1=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C1=CC(=CC(=O)O1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C=C(OC1=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)

IUPAC InChI key

VRMXCPVFSJVVCA-UHFFFAOYSA-N
0GZ

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-13

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned



0GZ : 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 C11 C C11 N N N 0 2.347 -0.996 -0.021
2 C2 C C2 N N N 0 0.225 1.926 0.0010
3 C3 C C3 N N N 0 -1.145 1.388 0.05
4 C4 C C4 N N N 0 -1.276 0.0090 0.0
5 C5 C C5 N N N 0 -0.091 -0.767 -0.074
6 C6 C C6 N N N 0 1.122 -0.185 0.116
7 C8 C C8 N N N 0 -2.612 -0.634 0.021
8 H1 H H1 N N N 0 -0.154 -1.826 -0.281
9 H2 H H2 N N N 0 -2.006 2.036 0.127
10 H3 H H3 N N N 0 -3.607 -2.349 -0.013
11 H4 H H4 N N N 0 4.329 -1.0 0.069
12 O1 O O1 N N N 0 1.222 1.124 0.432
13 O10 O O10 N N N 0 -2.715 -1.975 -0.03
14 O12 O O12 N N N 0 2.267 -2.174 -0.306
15 O13 O O13 N N N 0 3.555 -0.429 0.17
16 O7 O O7 N N N 0 0.449 3.047 -0.418
17 O9 O O9 N N N 0 -3.613 0.049 0.088



0GZ : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O12 C11 O C doub 1.21 N N
2 O9 C8 O C doub 1.21 N N
3 C11 O13 C O sing 1.35 N N
4 C11 C6 C C sing 1.48 N N
5 C5 C6 C C doub 1.36 N N
6 C5 C4 C C sing 1.42 N N
7 C8 O10 C O sing 1.35 N N
8 C8 C4 C C sing 1.48 N N
9 C6 O1 C O sing 1.35 N N
10 C4 C3 C C doub 1.39 N N
11 O1 C2 O C sing 1.35 N N
12 C3 C2 C C sing 1.47 N N
13 C2 O7 C O doub 1.22 N N
14 C5 H1 C H sing 1.08 N N
15 C3 H2 C H sing 1.08 N N
16 O10 H3 O H sing 0.97 N N
17 O13 H4 O H sing 0.97 N N



0GZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0GZ 4di8 Open in New Window Bound ligand 2 1