B2C
Summary
| Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Formula: | C15 H16 Br N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 398.209 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(3-bromanyl-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O)C(N2CC(O)=O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H16BrN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | AVGRXPRYNFNBBQ-QHUHAOFSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(Br)c2)/C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)Br)O)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(c(c2)Br)O)C(=O)N1CC(=O)O)N)O |
