PRD_000109
Summary
| Name: | BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER |
| Formula: | C96 H177 N15 O18 |
| Fomular weight: | 1829.522 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, NLE, DNE, NLE, 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 |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-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]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C96H177N15O18/c1-20-35-50-65(97-81(113)66(51-36-21-2)99-83(115)68(53-38-23-4)101-85(117)70(55-40-25-6)103-87(119)72(57-42-27-8)106-91(123)76(61-46-31-12)110-95(128)129-96(16,17)18)80(112)98-67(52-37-22-3)82(114)100-69(54-39-24-5)84(116)102-71(56-41-26-7)86(118)104-73(58-43-28-9)89(121)108-77(62-47-32-13)93(125)111(19)79(64-49-34-15)92(124)107-75(60-45-30-11)88(120)105-74(59-44-29-10)90(122)109-78(94(126)127)63-48-33-14/h65-79H,20-64H2,1-19H3,(H,97,113)(H,98,112)(H,99,115)(H,100,114)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,120)(H,106,123)(H,107,124)(H,108,121)(H,109,122)(H,110,128)(H,126,127)/t65-,66+,67+,68-,69-,70+,71+,72-,73-,74-,75+,76+,77+,78+,79-/m1/s1 |
| InChIKey | InChI | 1.03 | UPNAWOWMEDWCKH-RFLSHZDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)N(C)C(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)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)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)N(C)C(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)[CH](CCCC)NC(=O)OC(C)(C)C)C(O)=O |
| 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@@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)O)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CCCC)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)NC(CCCC)C(=O)N(C)C(CCCC)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)O)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)C(CCCC)NC(=O)OC(C)(C)C |
