0YS
Summary
| Name: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline |
| Synonyms: | (-)-kaitocephalin |
| Formula: | C18 H21 Cl2 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 494.28 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2R,5R)-2-[(1S,2R)-2-azanyl-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]-5-[(2S)-2-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonylamino]-3-oxidanyl-3-oxidanylidene-propyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1 |
| InChIKey | InChI | 1.03 | AJQRDRIPQOAJCM-BWOKQULHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H]([C@H](O)[C@]1(CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH]([CH](O)[C]1(CC[CH](C[CH](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(cc(c(c1Cl)O)Cl)C(=O)N[C@@H](C[C@H]2CC[C@@](N2)([C@H]([C@H](C(=O)O)N)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(cc(c(c1Cl)O)Cl)C(=O)NC(CC2CCC(N2)(C(C(C(=O)O)N)O)C(=O)O)C(=O)O |
