94B

(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

Created:	2017-04-17
Last modified:	2017-08-09

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	6
Bond Count	26
Aromatic Bond Count	0

2D diagram of 94B

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Chemical Component Summary
Name	(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula	C₇ H₁₃ N O₄
Molecular Weight	175.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
SMILES	OpenEye OEToolkits	2.0.6	C(C1C2C(N2)C(C(C1O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12
Canonical SMILES	OpenEye OEToolkits	2.0.6	C([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5+,6-,7-/m0/s1
InChIKey	InChI	1.03	GPIFFOGPRPKRHS-GESKJZQWSA-N

Related Resource References

Resource Name	Reference
PubChem	10012420

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.