PRD_002118
Summary
| Name: | N-[(4Z)-6-oxo-6-phenylhex-4-enoyl]-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| Formula: | C39 H53 N6 O10 P |
| Fomular weight: | 796.846 |
| Component type: | peptide-like |
| Polymer sequences: | YAC, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4Z)-6-oxo-6-phenylhex-4-enoyl]-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S)-4-azanyl-4-oxidanylidene-3-[[(2S)-3-oxidanyl-2-[[(2S)-2-[[(Z)-6-oxidanylidene-6-phenyl-hex-4-enoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OC(C)C(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)CC\C=C\C(=O)c1ccccc1)Cc2cncn2CCCCCCCCc3ccccc3)CO |
| InChI | InChI | 1.06 | InChI=1S/C39H53N6O10P/c1-28(55-56(52,53)54)36(37(40)49)44-39(51)33(26-46)43-38(50)32(42-35(48)22-14-13-21-34(47)30-19-11-7-12-20-30)24-31-25-41-27-45(31)23-15-5-3-2-4-8-16-29-17-9-6-10-18-29/h6-7,9-13,17-21,25,27-28,32-33,36,46H,2-5,8,14-16,22-24,26H2,1H3,(H2,40,49)(H,42,48)(H,43,50)(H,44,51)(H2,52,53,54)/b21-13-/t28-,32+,33+,36+/m1/s1 |
| InChIKey | InChI | 1.06 | HVPYIRVQQSUGDR-VGVGZELKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CC\C=C/C(=O)c3ccccc3)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](O[P](O)(O)=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCC=CC(=O)c3ccccc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CC/C=C\C(=O)c3ccccc3)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCC=CC(=O)c3ccccc3)OP(=O)(O)O |
