ISDA: 5QB5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D5V

IUPAC Name: (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(S[C@@H]2CC[C@H]3CO[C@@H]2O3)cc1

InChI: InChI=1S/C12H14O2S/c1-2-4-10(5-3-1)15-11-7-6-9-8-13-12(11)14-9/h1-5,9,11-12H,6-8H2/t9-,11+,12+/m0/s1

InChI Key: YJXFZQIHHQGXDJ-MVWJERBFSA-N

Physiochemical Descriptor:

Formula: C12 H15 N O3 S

Molecular weight: 253.317

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1SC2C(C(N)C3OC2OC3)O
InChI	InChI	1.03	InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey	InChI	1.03	OFCUYBHPAYPQJR-RMPHRYRLSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc3ccccc3)[C@H]1O
SMILES	CACTVS	3.385	N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)SC2C(C(C3COC2O3)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	25314403
ZINC	ZINC000012483342