PRD_002127
Summary
| Name: | N-[4-(hydroxymethyl)benzoyl]-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| Formula: | C38 H54 N7 O11 P |
| Fomular weight: | 815.849 |
| Component type: | peptide-like |
| Polymer sequences: | QAC, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-(hydroxymethyl)benzoyl]-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[3-[[4-(hydroxymethyl)phenyl]carbonylamino]propanoylamino]-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=P(O)(O)OC(C)C(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)CCNC(=O)c1ccc(cc1)CO)Cc2cncn2CCCCCCCCc3ccccc3)CO |
| InChI | InChI | 1.06 | InChI=1S/C38H54N7O11P/c1-26(56-57(53,54)55)34(35(39)49)44-38(52)32(24-47)43-37(51)31(42-33(48)18-19-41-36(50)29-16-14-28(23-46)15-17-29)21-30-22-40-25-45(30)20-10-5-3-2-4-7-11-27-12-8-6-9-13-27/h6,8-9,12-17,22,25-26,31-32,34,46-47H,2-5,7,10-11,18-21,23-24H2,1H3,(H2,39,49)(H,41,50)(H,42,48)(H,43,51)(H,44,52)(H2,53,54,55)/t26-,31+,32+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | IZFPBVDUEIHWRA-MJQRXZELSA-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)CCNC(=O)c3ccc(CO)cc3)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)CCNC(=O)c3ccc(CO)cc3)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)CCNC(=O)c3ccc(cc3)CO)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)CCNC(=O)c3ccc(cc3)CO)OP(=O)(O)O |
