5MR
Summary
| Name: | NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE |
| Formula: | C30 H29 N4 O5 P |
| Formal charge: | 0 |
| Formula weight: | 556.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-{(2S)-3-[(S)-hydroxy(phenyl)phosphoryl]-2-[(3-phenylisoxazol-5-yl)methyl]propanoyl}-L-tryptophanamide |
| OpenEye OEToolkits | 1.5.0 | [(2S)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-phenyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C(NC(=O)C(CP(=O)(O)c1ccccc1)Cc3onc(c2ccccc2)c3)Cc5c4ccccc4nc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5 |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3onc(c3)c4ccccc4)C[P](O)(=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cc(on2)C[C@H](C[P@@](=O)(c3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H29N4O5P/c31-29(35)28(16-21-18-32-26-14-8-7-13-25(21)26)33-30(36)22(19-40(37,38)24-11-5-2-6-12-24)15-23-17-27(34-39-23)20-9-3-1-4-10-20/h1-14,17-18,22,28,32H,15-16,19H2,(H2,31,35)(H,33,36)(H,37,38)/t22-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | NVKXUGMYWINPEL-DFHRPNOPSA-N |
