H6B

(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

Created:	2018-11-16
Last modified:	2018-12-05

Find Related PDB Entry
1 entries where H6B is found as a standalone ligand

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	27
Chiral Atom Count	6
Bond Count	28
Aromatic Bond Count	0

2D diagram of H6B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
Formula	C₈ H₁₃ N O₅
Molecular Weight	203.193
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CN1C2C1C(C(C(C2C(=O)O)O)O)O
Canonical SMILES	CACTVS	3.385	CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H]12)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@H]2C(=O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1
InChIKey	InChI	1.03	UUIBNQLYUYNUOZ-FKAYCGLJSA-N

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.