Chemical Components in the PDB

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9A4 : Summary

Code

9A4

One-letter code

X

Molecule name

(2Z)-but-2-en-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-but-2-en-1-ol
OpenEye OEToolkits 2.0.6 (~{Z})-but-2-en-1-ol

Formula

C4 H8 O

Formal charge

0

Molecular weight

72.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC[C@H]=CC
SMILES CACTVS 3.385 CC=CCO
SMILES OpenEye OEToolkits 2.0.6 CC=CCO
Canonical SMILES CACTVS 3.385 C\C=C/CO
Canonical SMILES OpenEye OEToolkits 2.0.6 C/C=C\CO

IUPAC InChI

InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-

IUPAC InChI key

WCASXYBKJHWFMY-IHWYPQMZSA-N
9A4

wwPDB Information

Atom count

13 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-12

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned