PRD_000257
Summary
| Name: | N-{(2S)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-3-(1-methylpyridinium-3-yl)- L-alanyl-D-leucyl-L-prolinamide |
| Formula: | C40 H58 N9 O6 |
| Fomular weight: | 760.945 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 0BN, CHG, PRR, LEU, PRO, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2R)-2-[(N-acetyl-4-carbamimidoyl-L-phenylalanyl)amino]-2-cyclohexylacetyl}-3-(1-methylpyridinium-3-yl)-L-alanylleucylprolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C4N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(C(=[N@H])N)cc1)C2CCCCC2)Cc3ccc[n+](c3)C)CC(C)C)CCC4 |
| InChI | InChI | 1.03 | InChI=1S/C40H57N9O6/c1-24(2)20-32(40(55)49-19-9-13-33(49)36(43)51)46-37(52)31(22-27-10-8-18-48(4)23-27)45-39(54)34(28-11-6-5-7-12-28)47-38(53)30(44-25(3)50)21-26-14-16-29(17-15-26)35(41)42/h8,10,14-18,23-24,28,30-34H,5-7,9,11-13,19-22H2,1-4H3,(H8-,41,42,43,44,45,46,47,50,51,52,53,54)/p+1/t30?,31-,32?,33?,34?/m0/s1 |
| InChIKey | InChI | 1.03 | CNKHSRPSMQEFMP-XDVCFJIESA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC(NC(=O)[C@H](Cc1ccc[n+](C)c1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)C(N)=N)NC(C)=O)C3CCCCC3)C(=O)N4CCCC4C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)CC(NC(=O)[CH](Cc1ccc[n+](C)c1)NC(=O)[CH](NC(=O)[CH](Cc2ccc(cc2)C(N)=N)NC(C)=O)C3CCCCC3)C(=O)N4CCCC4C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](Cc2ccc[n+](c2)C)NC(=O)[C@H](C3CCCCC3)NC(=O)[C@H](Cc4ccc(cc4)C(=N)N)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N1CCCC1C(=O)N)NC(=O)C(Cc2ccc[n+](c2)C)NC(=O)C(C3CCCCC3)NC(=O)C(Cc4ccc(cc4)C(=N)N)NC(=O)C |
