Chemical Components in the PDB

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1MI : Summary

Code

1MI

One-letter code

X

Molecule name

2-(hydroxymethyl)butane-1,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(hydroxymethyl)butane-1,4-diol

Formula

C5 H12 O3

Formal charge

0

Molecular weight

120.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCC(CO)CO
SMILES OpenEye OEToolkits 2.0.7 C(CO)C(CO)CO
Canonical SMILES CACTVS 3.385 OCCC(CO)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CO)C(CO)CO

IUPAC InChI

InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2

IUPAC InChI key

SYNPRNNJJLRHTI-UHFFFAOYSA-N
1MI

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-05

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned