XPJ

1-deoxy-1-(methylamino)-D-allitol

Created:	2020-12-23
Last modified:	2021-09-22

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1 entries where XPJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	4
Bond Count	29
Aromatic Bond Count	0

2D diagram of XPJ

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Chemical Component Summary
Name	1-deoxy-1-(methylamino)-D-allitol
Synonyms	N-Methyl-D-glucamine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{S})-6-(methylamino)hexane-1,2,3,4,5-pentol
Formula	C₇ H₁₇ N O₅
Molecular Weight	195.214
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(O)CO)(C(C(CNC)O)O)O
SMILES	CACTVS	3.385	CNC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES	OpenEye OEToolkits	2.0.7	CNCC(C(C(C(CO)O)O)O)O
Canonical SMILES	CACTVS	3.385	CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1
InChIKey	InChI	1.03	MBBZMMPHUWSWHV-BNHYGAARSA-N

Related Resource References

Resource Name	Reference
PubChem	6560359
ChEMBL	CHEMBL1435334

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