Structural Complex
Chemical ID: A1EPL
IUPAC Name: [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C(Cc1c[nH]c2ccccc12)S[C@H]1CCCCO1
InChI: InChI=1S/C15H18N2OS/c16-14(19-15-7-3-4-8-18-15)9-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-17H,3-4,7-9H2/t15-/m0/s1
InChI Key: WPKYSWCIEYVYNL-HNNXBMFYSA-N
Physiochemical Descriptor:
Formula: C16 H20 N2 O9 S2
Molecular weight: 448.468
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 6
Rotatable Bonds: 11
Heavy Atoms: 29
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] 2-(1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1
InChIKey InChI 1.06 DNDNWOWHUWNBCK-PIAXYHQTSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](SC(\Cc2c[nH]c3ccccc23)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES CACTVS 3.385 OC[CH]1O[CH](SC(Cc2c[nH]c3ccccc23)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 6602378
ZINC ZINC000004096928
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