MCJ
Summary
| Name: | N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine |
| Formula: | C30 H29 N3 O16 |
| Formal charge: | 0 |
| Formula weight: | 687.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine |
| OpenEye OEToolkits | 1.6.1 | (2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoyl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c3cccc(O)c3O)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(=O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O |
| SMILES | CACTVS | 3.352 | OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(=O)OC[CH](NC(=O)c3cccc(O)c3O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@H](C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | NTWRWGRCGVKQNS-KSZLIROESA-N |
