3NS
Summary
| Name: | (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid |
| Formula: | C21 H30 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 418.487 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxo-2-(propan-2-yl)butanoyl]amino}butanoic acid |
| OpenEye OEToolkits | 1.7.0 | (3S)-4-hydroxy-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-yl-butanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(CC(=O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | LAXUUUDZAVTGRW-HOTGVXAUSA-N |
