ISDA: 7K9Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W9S

IUPAC Name: (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Formal Charge: 0

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: C7 H15 N O5

Molecular weight: 193.198

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 6

Rotatable Bonds: 7

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits	2.0.7	(1~{S},2~{S},3~{R},4~{S},5~{S})-5-azanyl-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1C(C(C(C(CO)(C1)O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
InChIKey	InChI	1.03	VDLOJRUTNRJDJO-ZYNSJIGGSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C(C(C1(CO)O)O)O)O)N

Chemical Database Mapping