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Summary Geometry Related PDB entries

M08

Summary

Name:	(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol
Synonyms:	(1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
Formula:	C14 H17 N O6
Formal charge:	0
Formula weight:	295.288 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3
SMILES_CANONICAL	CACTVS	3.341	OC[C@H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.341	OC[CH]1O[C]2(CC(=NO2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey	InChI	1.03	YLTDNVVQKRHCJP-RKQHYHRCSA-N

222415

건을2024-07-10부터공개중

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