ISDA: 4UFJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IF7

IUPAC Name: (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCCN1

InChI: InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

InChI Key: XUWHAWMETYGRKB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H11 N O4

Molecular weight: 161.156

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4+,5+/m1/s1
InChIKey	InChI	1.03	ARBXEMIAJIJEQI-WISUUJSJSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CNC(=O)[C@@H](O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1CNC(=O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1[C@@H]([C@@H]([C@@H](C(=O)N1)O)O)CO
SMILES	OpenEye OEToolkits	1.7.6	C1C(C(C(C(=O)N1)O)O)CO

Chemical Database Mapping

Database	Reference ID
PubChem	10329574