ISDA: 5QB9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D6S

IUPAC Name: (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN[C@@H]2CC[C@H]3CO[C@@H]2O3)cc1

InChI: InChI=1S/C13H17NO2/c1-2-4-10(5-3-1)8-14-12-7-6-11-9-15-13(12)16-11/h1-5,11-14H,6-9H2/t11-,12+,13+/m0/s1

InChI Key: SYYSKKHIVZTEKR-YNEHKIRRSA-N

Physiochemical Descriptor:

Formula: C14 H20 N2 O3

Molecular weight: 264.320

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-[methyl-(phenylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cccc(CN(C1C2OC(C(N)C1O)CO2)C)c3
InChI	InChI	1.03	InChI=1S/C14H20N2O3/c1-16(7-9-5-3-2-4-6-9)12-13(17)11(15)10-8-18-14(12)19-10/h2-6,10-14,17H,7-8,15H2,1H3/t10-,11-,12-,13+,14-/m1/s1
InChIKey	InChI	1.03	YJSWHNBNNGQGQD-XGFWRYKXSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccc1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3
SMILES	CACTVS	3.385	CN(Cc1ccccc1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(Cc1ccccc1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
SMILES	OpenEye OEToolkits	2.0.6	CN(Cc1ccccc1)C2C(C(C3COC2O3)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	77059015
ZINC	ZINC000067870517