PRD_002092
Summary
| Name: | L-alanyl-3,5-dibromo-L-tyrosyl-L-alanine |
| Formula: | C15 H19 Br2 N3 O5 |
| Fomular weight: | 481.136 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, DBY, ALA |
| Non-polymer components: | |
| BIRD class: | transport activator |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-alanyl-3,5-dibromo-L-tyrosyl-L-alanine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(cc(Br)c1O)CC(C(=O)NC(C(=O)O)C)NC(=O)C(N)C |
| InChI | InChI | 1.06 | InChI=1S/C15H19Br2N3O5/c1-6(18)13(22)20-11(14(23)19-7(2)15(24)25)5-8-3-9(16)12(21)10(17)4-8/h3-4,6-7,11,21H,5,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t6-,7-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | ZEQPBMKDQMALDX-HFJPGXAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)N[CH](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](Cc1cc(c(c(c1)Br)O)Br)C(=O)N[C@@H](C)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(Cc1cc(c(c(c1)Br)O)Br)C(=O)NC(C)C(=O)O)N |
