Structural Complex
Chemical ID: A1EP2
IUPAC Name: [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{Z})-5-methylsulfanyl-~{N}-sulfooxy-pentanimidothioate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCOCC1
InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C12 H23 N O9 S3
Molecular weight: 421.507
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 5
Rotatable Bonds: 15
Heavy Atoms: 25
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{Z})-5-methylsulfanyl-~{N}-sulfooxy-pentanimidothioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKey InChI 1.06 GKUMMDFLKGFCKH-AHMUMSBHSA-N
SMILES_CANONICAL CACTVS 3.385 CSCCCC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/O[S](O)(=O)=O
SMILES CACTVS 3.385 CSCCCCC(S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)=NO[S](O)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 6537200
ChEBI 79325
ZINC ZINC000004097563
SureChEMBL SCHEMBL887089
HMDB HMDB0038403
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