ISDA: 6ZXI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QS8

IUPAC Name: [[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

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 H11 F N2 O5 S

Molecular weight: 242.225

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H11FN2O5S/c7-6-2-1-5(3-9(6)4-10)8-14-15(11,12)13/h4-6,8H,1-3H2,(H,11,12,13)/t5-,6+/m1/s1
InChIKey	InChI	1.03	NHFNUMMVPZGHRV-RITPCOANSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)ON[C@@H]1CC[C@@H](F)N(C1)C=O
SMILES	CACTVS	3.385	O[S](=O)(=O)ON[CH]1CC[CH](F)N(C1)C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)F
SMILES	OpenEye OEToolkits	2.0.7	C1CC(N(CC1NOS(=O)(=O)O)C=O)F

Chemical Database Mapping

Database	Reference ID
PubChem	156587318