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Summary Geometry Related PDB entries

LEW

Summary

Name:	1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
Formula:	C18 H19 N3 O5
Formal charge:	0
Formula weight:	357.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
OpenEye OEToolkits	1.5.0	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-1-yl-1,2,3-triazol-1-yl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1nn(cc1c3c2ccccc2ccc3)C4OC(C(O)C(O)C4O)CO
SMILES_CANONICAL	CACTVS	3.341	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cccc4ccccc34
SMILES	CACTVS	3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3cccc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2c3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	ZQSWMZLNZOWSSB-UYTYNIKBSA-N

222415

PDB entries from 2024-07-10

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