PRD_000794
Summary
| Name: | C6H5(CH2)8-derivatized peptide inhibitor |
| Formula: | C40 H63 N8 O11 P |
| Fomular weight: | 862.949 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, PRO, LEU, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000354 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-acetyl-L-prolyl-L-leucyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(OP(=O)(O)O)C)CO)Cc1cncn1CCCCCCCCc2ccccc2)CC(C)C)C3N(C(=O)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-42-25-47(30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | ZDQJNYLFGPXANH-VVCQYRRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N[CH](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1cncn1CCCCCCCCc2ccccc2)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)NC(=O)C3CCCN3C(=O)C |
