414
Summary
| Name: | (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| Formula: | C24 H31 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 518.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R,6R,8S)-8-(3-carbamimidamidophenyl)-5-cyclohexyl-6-hydroxy-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-[[(R)-cyclohexyl-phenylmethoxycarbonylamino-methyl]-hydroxy-phosphoryl]oxy-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)(O)C(NC(=O)OCc2ccccc2)C3CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)Nc1cccc(c1)[C@H](O[P@@](O)(=O)[C@@H](NC(=O)OCc2ccccc2)C3CCCCC3)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=N)Nc1cccc(c1)[CH](O[P](O)(=O)[CH](NC(=O)OCc2ccccc2)C3CCCCC3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@@](=O)([C@H](C2CCCCC2)NC(=O)OCc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C2CCCCC2)NC(=O)OCc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C24H31N4O7P/c25-23(26)27-19-13-7-12-18(14-19)20(22(29)30)35-36(32,33)21(17-10-5-2-6-11-17)28-24(31)34-15-16-8-3-1-4-9-16/h1,3-4,7-9,12-14,17,20-21H,2,5-6,10-11,15H2,(H,28,31)(H,29,30)(H,32,33)(H4,25,26,27)/t20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | FYIHWPJXYUZMQA-LEWJYISDSA-N |
