ISDA: 3G2K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SKY

IUPAC Name: 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2cc(-c3cn([C@H]4CCCCO4)nn3)ccc2c1

InChI: InChI=1S/C17H17N3O/c1-2-6-14-11-15(9-8-13(14)5-1)16-12-20(19-18-16)17-7-3-4-10-21-17/h1-2,5-6,8-9,11-12,17H,3-4,7,10H2/t17-/m1/s1

InChI Key: CWWRMUGATKKGBR-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C18 H19 N3 O5

Molecular weight: 357.361

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1nn(cc1c3cc2ccccc2cc3)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)c3ccc4ccccc4c3
SMILES	CACTVS	3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3ccc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)c3cn(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)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	BQMXQDYTYFMQSE-UYTYNIKBSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	44620949
ZINC	ZINC000045368160