ISDA: 4UFK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LDU

IUPAC Name: DIDEOXY-IMINO-LYXITOL

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCNC1

InChI: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

InChI Key: RWRDLPDLKQPQOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H11 N O3

Molecular weight: 133.146

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	(2R,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m1/s1
InChIKey	InChI	1.03	OQEBIHBLFRADNM-WDCZJNDASA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1NC[C@@H](O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1NC[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C1[C@H]([C@H]([C@H](N1)CO)O)O
SMILES	OpenEye OEToolkits	1.7.6	C1C(C(C(N1)CO)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	9882222
ZINC	ZINC000026187408
SureChEMBL	SCHEMBL2440313