MCK
Summary
| Name: | N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine |
| Formula: | C23 H25 N3 O13 |
| Formal charge: | 0 |
| Formula weight: | 551.457 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-(L-seryloxy)propanoyl]-L-serine |
| OpenEye OEToolkits | 1.6.1 | (2S)-3-[(2S)-3-[(2S)-2-azanyl-3-hydroxy-propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]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(N)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O |
| SMILES | CACTVS | 3.352 | N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H25N3O13/c24-12(7-27)22(36)38-9-14(26-20(33)11-4-2-6-16(29)18(11)31)23(37)39-8-13(21(34)35)25-19(32)10-3-1-5-15(28)17(10)30/h1-6,12-14,27-31H,7-9,24H2,(H,25,32)(H,26,33)(H,34,35)/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | AVZOYWMPRGKOPV-IHRRRGAJSA-N |
