ISDA: 5QBD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D8A

IUPAC Name: (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCC(C2CCCC2)CC1

InChI: InChI=1S/C11H20/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10-11H,1-9H2

InChI Key: WVABZRMBCQFXBK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H21 N O2

Molecular weight: 199.290

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
OpenEye OEToolkits	2.0.6	(1~{R},2~{S},3~{R},4~{R})-3-azanyl-4-cyclohexyl-cyclopentane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2C(C1C(C(C(C1)O)O)N)CCCC2
InChI	InChI	1.03	InChI=1S/C11H21NO2/c12-10-8(6-9(13)11(10)14)7-4-2-1-3-5-7/h7-11,13-14H,1-6,12H2/t8-,9-,10-,11-/m1/s1
InChIKey	InChI	1.03	CZPCDIVNIKVJDW-GWOFURMSSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCCC2
SMILES	CACTVS	3.385	N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O
SMILES	OpenEye OEToolkits	2.0.6	C1CCC(CC1)C2CC(C(C2N)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	96517333
ZINC	ZINC000078931344