PRD_000352
Summary
| Name: | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-L-prolyl-6-ammonio-N-(4-nitrophenyl)-L-norleucinamide |
| Formula: | C27 H40 N7 O9 |
| Fomular weight: | 606.648 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, ALA, ALA, PRO, LYS, 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-alanyl-L-prolyl-6-ammonio-N-(4-nitrophenyl)-L-norleucinamide |
| OpenEye OEToolkits | 1.7.6 | [(5S)-6-[(4-nitrophenyl)amino]-6-oxidanylidene-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)Nc1ccc([N+]([O-])=O)cc1)CCCC[NH3+])C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C27H39N7O9/c1-16(29-22(35)12-13-23(36)37)24(38)30-17(2)27(41)33-15-5-7-21(33)26(40)32-20(6-3-4-14-28)25(39)31-18-8-10-19(11-9-18)34(42)43/h8-11,16-17,20-21H,3-7,12-15,28H2,1-2H3,(H,29,35)(H,30,38)(H,31,39)(H,32,40)(H,36,37)/p+1/t16-,17-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | SSKJMHLJNHUFHI-PZBISTMVSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)Nc2ccc(cc2)[N+](=O)[O-])NC(=O)CCC(=O)O |
