ISDA: 5QB8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D6D

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCN([C@@H]2CC[C@H]3CO[C@@H]2O3)C1

InChI: InChI=1S/C10H17NO2/c1-2-6-11(5-1)9-4-3-8-7-12-10(9)13-8/h8-10H,1-7H2/t8-,9+,10+/m0/s1

InChI Key: HSPBXSDHFSIIJG-IVZWLZJFSA-N

Physiochemical Descriptor:

Formula: C11 H20 N2 O4

Molecular weight: 244.287

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC3CCCN3C1C2OCC(C(C1O)N)O2
InChI	InChI	1.03	InChI=1S/C11H20N2O4/c12-8-7-5-16-11(17-7)9(10(8)15)13-3-1-2-6(13)4-14/h6-11,14-15H,1-5,12H2/t6-,7+,8+,9+,10-,11+/m0/s1
InChIKey	InChI	1.03	NMTUCAAUKBQRDV-ZESFFYIMSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1[C@H](O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO
SMILES	CACTVS	3.385	N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[CH]3CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O)CO
SMILES	OpenEye OEToolkits	2.0.6	C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO

Chemical Database Mapping

Database	Reference ID
PubChem	77059014
ZINC	ZINC000067870515