BDU
Summary
| Name: | ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC |
| Formula: | C25 H30 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 502.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 5-(acetylamino)-9-[(biphenyl-4-ylcarbonyl)amino]-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylphenyl)carbonylamino]propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c2ccc(c1ccccc1)cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.341 | CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C25H30N2O9/c1-14(28)27-20-18(29)12-25(35-2,24(33)34)36-22(20)21(31)19(30)13-26-23(32)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-22,29-31H,12-13H2,1-2H3,(H,26,32)(H,27,28)(H,33,34)/t18-,19+,20+,21+,22+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | WBWCOQWBSRYCDR-TUTCKEIYSA-N |
