ISDA: 30PV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J9P

IUPAC Name: (1~{R},2~{R},3~{R},4~{S})-4-(dec-9-ynylamino)-3-(hydroxymethyl)cyclopentane-1,2-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCC1

InChI: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2

InChI Key: RGSFGYAAUTVSQA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H29 N O3

Molecular weight: 283.406

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 13

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{R},3~{R},4~{S})-4-(dec-9-ynylamino)-3-(hydroxymethyl)cyclopentane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-17-14-11-15(19)16(20)13(14)12-18/h1,13-20H,3-12H2/t13-,14-,15+,16+/m0/s1
InChIKey	InChI	1.06	LCFZGLHGOFJFLR-CAOSSQGBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)C[C@@H]1NCCCCCCCCC#C
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)C[CH]1NCCCCCCCCC#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#CCCCCCCCCN[C@H]1C[C@H]([C@@H]([C@H]1CO)O)O
SMILES	OpenEye OEToolkits	2.0.7	C#CCCCCCCCCNC1CC(C(C1CO)O)O