N9U
Summary
| Name: | Roxifiban |
| Synonyms: | N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine |
| Formula: | C20 H27 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 433.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(butoxycarbonylamino)-3-[2-[(5~{R})-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | SRRJCHGGTPFZSS-ZBFHGGJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(cc1)C2=NO[C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCCCC)/N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O |
