Chemical Components in the PDB

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MEZ : Summary

Code

MEZ

One-letter code

X

Molecule name

(2E)-2-METHYLBUT-2-ENEDIOIC ACID

Synonyms

MESACONIC ACID
MESACONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-methylbut-2-enedioic acid
OpenEye OEToolkits 1.5.0 (E)-2-methylbut-2-enedioic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C(\C(=O)O)C
SMILES CACTVS 3.341 CC(=CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=C\C(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C\C(=O)O)/C(=O)O

IUPAC InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

IUPAC InChI key

HNEGQIOMVPPMNR-NSCUHMNNSA-N
MEZ

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-18

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned



MEZ : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O4 O O4 N N N 0
2 C5 C C5 N N N 0
3 O3 O O3 N N N 0
4 C3 C C3 N N N 0
5 C4 C C4 N N N 0
6 C2 C C2 N N N 0
7 C1 C C1 N N N 0
8 O1 O O1 N N N 0
9 O2 O O2 N N N 0
10 HO3 H HO3 N N N 0
11 H41 H 1H4 N N N 0
12 H42 H 2H4 N N N 0
13 H43 H 3H4 N N N 0
14 H2 H H2 N N N 0
15 HO1 H HO1 N N N 0



MEZ : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4 C5 O C doub N N
2 C5 O3 C O sing N N
3 C5 C3 C C sing N N
4 O3 HO3 O H sing N N
5 C3 C4 C C sing N N
6 C3 C2 C C doub E N
7 C4 H41 C H sing N N
8 C4 H42 C H sing N N
9 C4 H43 C H sing N N
10 C2 C1 C C sing N N
11 C2 H2 C H sing N N
12 C1 O1 C O sing N N
13 C1 O2 C O doub N N
14 O1 HO1 O H sing N N



MEZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
MEZ 1y0p Open in New Window Bound ligand 1 1