ISDA: 6F9H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SGJ

IUPAC Name: 1,4-dideoxy-4-thio-nojirimycin

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCNCC1

InChI: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

InChI Key: NQRYJNQNLNOLGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H13 N O3 S

Molecular weight: 179.237

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 5

Rotatable Bonds: 5

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-sulfanyl-piperidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H13NO3S/c8-2-3-6(11)5(10)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey	InChI	1.03	NSHHSUUKQHDEOL-JGWLITMVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1S
SMILES	CACTVS	3.385	OC[CH]1NC[CH](O)[CH](O)[CH]1S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)S)O)O
SMILES	OpenEye OEToolkits	2.0.6	C1C(C(C(C(N1)CO)S)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137321198