PRD_002126
Summary
| Name: | N-[4-(benzoylamino)butanoyl]-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-allothreoninamide |
| Formula: | C38 H54 N7 O10 P |
| Fomular weight: | 799.85 |
| Component type: | peptide-like |
| Polymer sequences: | KAC, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-(benzoylamino)butanoyl]-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-allothreoninamide |
| OpenEye OEToolkits | 1.9.2 | [(2S,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-(4-benzamidobutanoylamino)-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)CCCNC(=O)c1ccccc1)Cc2cncn2CCCCCCCCc3ccccc3)CO |
| InChI | InChI | 1.06 | InChI=1S/C38H54N7O10P/c1-27(55-56(52,53)54)34(35(39)48)44-38(51)32(25-46)43-37(50)31(42-33(47)20-14-21-41-36(49)29-18-11-7-12-19-29)23-30-24-40-26-45(30)22-13-5-3-2-4-8-15-28-16-9-6-10-17-28/h6-7,9-12,16-19,24,26-27,31-32,34,46H,2-5,8,13-15,20-23,25H2,1H3,(H2,39,48)(H,41,49)(H,42,47)(H,43,50)(H,44,51)(H2,52,53,54)/t27-,31-,32-,34-/m0/s1 |
| InChIKey | InChI | 1.06 | UQJJCGDAGHSCPK-FSABZJPLSA-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)CCCNC(=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)CCCNC(=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)CCCNC(=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)CCCNC(=O)c3ccccc3)OP(=O)(O)O |
