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Summary Geometry Related PDB entries

S06

Summary

Name:	(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Synonyms:	(1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
Formula:	C18 H21 N O6
Formal charge:	0
Formula weight:	347.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-naphthalen-2-yl-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
OpenEye OEToolkits	1.5.0	(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1C(C(O)C(O)C(O)C14ONC(c3cc2ccccc2cc3)C4)CO
SMILES_CANONICAL	CACTVS	3.341	OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.341	OC[CH]1O[C]2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)ON3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3
InChI	InChI	1.03	InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKey	InChI	1.03	ZCJBDRSKHARECB-PYTCMNEWSA-N

218500

PDB entries from 2024-04-17

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