Chemical Components in the PDB

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R0M : Summary

Code

R0M

One-letter code

X

Molecule name

(2E,4E)-hepta-2,4-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E)-hepta-2,4-dienoic acid
OpenEye OEToolkits 2.0.7 (2~{E},4~{E})-hepta-2,4-dienoic acid

Formula

C7 H10 O2

Formal charge

0

Molecular weight

126.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [C@H](\C=C\CC)=[C@H]C(=O)O
SMILES CACTVS 3.385 CCC=CC=CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC=CC=CC(=O)O
Canonical SMILES CACTVS 3.385 CC/C=C/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC/C=C/C=C/C(=O)O

IUPAC InChI

InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h3-6H,2H2,1H3,(H,8,9)/b4-3+,6-5+

IUPAC InChI key

GYTGOLDQGRPDNF-VNKDHWASSA-N
R0M

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned