Structural Complex
Chemical ID: QG2
IUPAC Name: (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccc2ccc(O[C@H]3CC[C@H](O[C@@H]4CCCCO4)CO3)cc2o1
InChI: InChI=1S/C19H22O6/c20-17-8-5-13-4-6-14(11-16(13)25-17)23-19-9-7-15(12-22-19)24-18-3-1-2-10-21-18/h4-6,8,11,15,18-19H,1-3,7,9-10,12H2/t15-,18+,19-/m0/s1
InChI Key: ZGKWVGFQUGGDRR-IPELMVKDSA-N
Physiochemical Descriptor:
Formula: C22 H27 N O19 S2
Molecular weight: 673.575
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 8
Rotatable Bonds: 17
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C22H27NO19S2/c1-7-4-12(24)39-10-5-8(2-3-9(7)10)38-22-17(28)16(27)18(19(42-22)20(29)30)41-21-13(23-43(31,32)33)15(26)14(25)11(40-21)6-37-44(34,35)36/h2-5,11,13-19,21-23,25-28H,6H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1
InChIKey InChI 1.03 VWVHHIREMFENNG-XOAMEYKJSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O)C(O)=O)ccc12
SMILES CACTVS 3.385 CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[CH](O)[CH]3O)C(O)=O)ccc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 101953966
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