1IU
Summary
| Name: | [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid |
| Formula: | C19 H29 N8 O5 P |
| Formal charge: | 0 |
| Formula weight: | 480.458 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (R)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl][(1R)-1-{[(2R)-2-amino-3-(1H-tetrazol-5-yl)propanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [(2S)-3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | RAFOALGGQUIRNB-FAXLKDOZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)Cc2[nH]nnn2)C(=O)N[CH](C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](CP(=O)([C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2[nH]nnn2)N)O)C(=O)N[C@@H](C)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(Cc2[nH]nnn2)N)O)C(=O)NC(C)C(=O)N |
