922
Summary
| Name: | (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| Formula: | C21 H27 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 478.435 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-5-(1-methylethyl)-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-2-methyl-1-phenylmethoxycarbonylamino-propyl]phosphoryl]oxy-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)OCc2ccccc2)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N4O7P/c1-13(2)18(25-21(28)31-12-14-7-4-3-5-8-14)33(29,30)32-17(19(26)27)15-9-6-10-16(11-15)24-20(22)23/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H4,22,23,24)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | MGJJGNQEZQSCJT-ZWKOTPCHSA-N |
