Chemical Components in the PDB

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89N : Summary

Code

89N

One-letter code

X

Molecule name

(2E)-but-2-ene-1,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-but-2-ene-1,4-diol
OpenEye OEToolkits 2.0.7 (~{E})-but-2-ene-1,4-diol

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC\C=C\CO
SMILES CACTVS 3.385 OCC=CCO
SMILES OpenEye OEToolkits 2.0.7 C(C=CCO)O
Canonical SMILES CACTVS 3.385 OC/C=C/CO
Canonical SMILES OpenEye OEToolkits 2.0.7 C(/C=C/CO)O

IUPAC InChI

InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+

IUPAC InChI key

ORTVZLZNOYNASJ-OWOJBTEDSA-N
89N

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned