PRD_000400
Summary
| Name: | SUCCINYL-ALA-PRO-ALA-P-NITROANILIDE |
| Formula: | C21 H27 N5 O8 |
| Fomular weight: | 477.468 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, ALA, PRO, ALA, NIT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000222 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-carboxypropanoyl)-L-alanyl-L-prolyl-N-(4-nitrophenyl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[(2S)-1-[(2S)-2-[[(2S)-1-[(4-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)Nc1ccc([N+]([O-])=O)cc1)C)C2N(C(=O)C(NC(=O)CCC(=O)O)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O8/c1-12(19(30)24-14-5-7-15(8-6-14)26(33)34)23-20(31)16-4-3-11-25(16)21(32)13(2)22-17(27)9-10-18(28)29/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,27)(H,23,31)(H,24,30)(H,28,29)/t12-,13-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | NRPFSJAQJJYJLT-XEZPLFJOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CCC(O)=O)C(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)CCC(O)=O)C(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C2CCCN2C(=O)C(C)NC(=O)CCC(=O)O |
