A1C2S
Summary
| Name: | methyl (2R,4S)-3-benzyl-2-{[(2S)-1-{[(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(trihydroxy-lambda~4~-sulfanyl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate |
| Formula: | C24 H37 N4 O10 P S |
| Formal charge: | 0 |
| Formula weight: | 604.61 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,2S)-2-({N-[(2R,4S)-3-benzyl-4-(methoxycarbonyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{S})-2-[[(2~{S})-2-[[(2~{R},4~{S})-4-methoxycarbonyl-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidin-2-yl]amino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)OCC(N1Cc1ccccc1)C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C24H37N4O10PS/c1-15(2)11-18(22(30)26-19(24(32)40(34,35)36)12-17-9-10-25-21(17)29)27-39(33)28(13-16-7-5-4-6-8-16)20(14-38-39)23(31)37-3/h4-8,15,17-20,24,32H,9-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,34,35,36)/t17-,18-,19-,20-,24-,39+/m0/s1 |
| InChIKey | InChI | 1.06 | ZTIUDRXKSOLVEK-PUJPFVHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1CO[P@](=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O)N1Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1CO[P](=O)(N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O)N1Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)N[P@]2(=O)N([C@@H](CO2)C(=O)OC)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NP2(=O)N(C(CO2)C(=O)OC)Cc3ccccc3 |
