Structural Complex
Chemical ID: 9PT
IUPAC Name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formal Charge: 1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)ccc[n+]2CCCc1cn([C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4CCCCO4)CCO3)CCO2)nn1
InChI: InChI=1S/C29H39N4O5/c1-2-10-26-22(7-1)8-5-14-32(26)15-6-9-23-21-33(31-30-23)27-19-24(12-17-34-27)38-29-20-25(13-18-36-29)37-28-11-3-4-16-35-28/h1-2,5,7-8,10,14,21,24-25,27-29H,3-4,6,9,11-13,15-20H2/q+1/t24-,25-,27+,28-,29-/m0/s1
InChI Key: LDDQEFYNEAMUMJ-CIMCPGRJSA-N
Physiochemical Descriptor:
Formula: C32 H45 N4 O15
Molecular weight: 725.717
Hydrogen Bond Acceptor: 18
Hydrogen Bond Donor: 10
Rotatable Bonds: 22
Heavy Atoms: 51
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
InChIKey InChI 1.03 ZDLMHTZQWQBSDO-DGUZUYFASA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)ccc[n+]2CCCc3cn(nn3)C4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 133053960
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