ISDA: 1NEM

BDG
NEB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NEB

IUPAC Name: 2-DEOXY-D-STREPTAMINE

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H15 N2 O3

Molecular weight: 163.195

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 5

Rotatable Bonds: 5

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(1R,2S,3R,4R,5S)-5-amino-2,3,4-trihydroxycyclohexanaminium
OpenEye OEToolkits	1.5.0	[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxy-cyclohexyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1C(N)CC(C(O)C1O)[NH3+]
InChI	InChI	1.03	InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+1/t2-,3+,4+,5-,6-
InChIKey	InChI	1.03	DTFAJAKTSMLKAT-JDCCYXBGSA-O
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	N[CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O)O)O)[NH3+]
SMILES	OpenEye OEToolkits	1.7.5	C1C(C(C(C(C1N)O)O)O)[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	447351,49867371
ChEBI	72447