PRD_000275
Summary
| Name: | Ac-DADE-F(2)Pmp-L-NH(2) |
| Formula: | C32 H46 F2 N7 O15 P |
| Fomular weight: | 837.716 |
| Component type: | peptide-like |
| Polymer sequences: | ASP, ALA, ASP, GLU, FTY, LEU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000148 |
| Program | Version | Name |
| ACDLabs | 12.01 | alpha-aspartylalanyl-L-alpha-aspartyl-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)Cc1ccc(cc1)C(F)(F)P(=O)(O)O)CCC(=O)O)CC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H46F2N7O15P/c1-14(2)10-20(26(36)48)39-30(52)21(11-16-4-6-17(7-5-16)32(33,34)57(54,55)56)41-29(51)19(8-9-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-7,14-15,18-22H,8-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H2,54,55,56)/t15?,18?,19-,20?,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | NKFDKTIYJICXQQ-RZEGHKJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)C(C)NC(=O)C(N)CC(O)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)C(C)NC(=O)C(N)CC(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N |
