BO0

(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol

Created:	2018-03-06
Last modified:	2019-09-18

Find Related PDB Entry
1 entries where BO0 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	5
Bond Count	24
Aromatic Bond Count	0

2D diagram of BO0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
Formula	C₇ H₁₂ O₄
Molecular Weight	160.168
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.6	C1C(C(C(C2C1O2)O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1O2)O)O)CO
InChI	InChI	1.03	InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
InChIKey	InChI	1.03	CQDNTUVVKVNNOI-BNWJMWRWSA-N

Related Resource References

Resource Name	Reference
PubChem	11819324

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.