1MI

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

Created:	2021-07-05
Last modified:	2021-12-01

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1 entries where 1MI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	0

2D diagram of 1MI

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Chemical Component Summary
Name	2-(hydroxymethyl)butane-1,4-diol
Systematic Name (OpenEye OEToolkits)	2-(hydroxymethyl)butane-1,4-diol
Formula	C₅ H₁₂ O₃
Molecular Weight	120.147
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
InChIKey	InChI	1.03	SYNPRNNJJLRHTI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11040684

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.