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Summary Geometry Related PDB entries

GHA

Summary

Name:	1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)-1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT
Synonyms:	GHAVAMIOL
Formula:	C9 H18 N O9 S
Formal charge:	-3
Formula weight:	316.306 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	({[(1S,2R)-3-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S([O-])([O-])OC(C(O)CN1C(C(O)C(O)C1)CO)CO
SMILES_CANONICAL	CACTVS	3.341	OC[C@H](O[S]([O-])([O-])[O-])[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
SMILES	CACTVS	3.341	OC[CH](O[S]([O-])([O-])[O-])[CH](O)CN1C[CH](O)[CH](O)[CH]1CO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1C([C@@H]([C@H]([N@@]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(N1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
InChI	InChI	1.03	InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6-,7-,8?,9-/m1/s1
InChIKey	InChI	1.03	YWOSRVQDYDWMAB-JBXPSPKUSA-K

223790

PDB entries from 2024-08-14

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