3LT
Summary
| Name: | (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid |
| Formula: | C19 H32 N4 O11 |
| Formal charge: | 0 |
| Formula weight: | 492.478 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C(C1NC(=O)C)OC(C(NC(C)C(=O)NC(C(=O)N)CCC(=O)O)=O)C)O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | BSOQXXWZTUDTEL-ZUYCGGNHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C |
