PRD_002420
Summary
| Name: | G2S2-oxazoline |
| Formula: | C76 H124 N5 O56 |
| Fomular weight: | 2003.798 |
| Component type: | saccharide |
| Polymer sequences: | BMA, MAN, NAG, GAL, SIA, MAN, NAG, GAL, SIA |
| Non-polymer components: | |
| Represented as: | branched |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-methyl-7-oxidanyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-6-yl]oxy]-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-acetamido-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OC[C@H]5O[C@@H](O[C@H]6[C@H](O)[C@H]7[NH+]=C(C)O[C@H]7O[C@@H]6CO)[C@@H](O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO[C@@]%11(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O%11)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]3[CH](O)[CH](NC(C)=O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](CO)O[CH]4OC[CH]5O[CH](O[CH]6[CH](O)[CH]7[NH+]=C(C)O[CH]7O[CH]6CO)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO[C]%11(C[CH](O)[CH](NC(C)=O)[CH](O%11)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9NC(C)=O)[CH]5O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=[NH+]C2C(C(C(OC2O1)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O |
