PRD_001254
Summary
| Name: | PL-2 |
| Formula: | C29 H45 N6 O9 P |
| Fomular weight: | 652.676 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-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)C)Cc1cncn1CCCCCCCCc2ccccc2)CO |
| InChI | InChI | 1.03 | InChI=1S/C29H45N6O9P/c1-20(44-45(41,42)43)26(27(30)38)34-29(40)25(18-36)33-28(39)24(32-21(2)37)16-23-17-31-19-35(23)15-11-6-4-3-5-8-12-22-13-9-7-10-14-22/h7,9-10,13-14,17,19-20,24-26,36H,3-6,8,11-12,15-16,18H2,1-2H3,(H2,30,38)(H,32,37)(H,33,39)(H,34,40)(H2,41,42,43)/t20-,24+,25?,26?/m1/s1 |
| InChIKey | InChI | 1.03 | RLKOZTUQTILVBD-XKJCMPGVSA-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(C)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](O[P](O)(O)=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1cncn1CCCCCCCCc2ccccc2)NC(C)=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)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)C)OP(=O)(O)O |
