PRD_000106
Summary
| Name: | BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER |
| Formula: | C79 H146 N12 O15 |
| Fomular weight: | 1504.076 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, DNE, NLE, DNE, NLE, DNE, NLE, DNE, NLE, DNM, NLE, DNE, NLO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000028 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-(tert-butoxycarbonyl)-D-norleucyl-L-norleucyl-D-norleucyl-L-norleucyl-L-norleucyl-L-norleucyl-D-norleucyl-L-norleucyl-N-methyl-L-norleucyl-L-norleucyl-D-norleucyl-L-norleucinate |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)OC)CCCC)C(NC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)C)CCCC)CCCC)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C79H146N12O15/c1-18-30-42-54(81-68(94)56(44-32-20-3)83-70(96)58(46-34-22-5)86-74(100)62(50-38-26-9)90-78(104)106-79(13,14)15)66(92)80-55(43-31-19-2)67(93)82-57(45-33-21-4)69(95)84-59(47-35-23-6)72(98)88-63(51-39-27-10)76(102)91(16)65(53-41-29-12)75(101)87-61(49-37-25-8)71(97)85-60(48-36-24-7)73(99)89-64(52-40-28-11)77(103)105-17/h54-65H,18-53H2,1-17H3,(H,80,92)(H,81,94)(H,82,93)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,101)(H,88,98)(H,89,99)(H,90,104)/t54-,55-,56+,57-,58-,59+,60+,61-,62+,63-,64-,65-/m0/s1 |
| InChIKey | InChI | 1.03 | AKJRPZNADBGQIX-ASLPQGKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)OC |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N(C)[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)N[CH](CCCC)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)OC)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)N(C)C(CCCC)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC(C)(C)C |
