PRD_000108
Summary
| Name: | HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME |
| Formula: | C63 H116 N10 O12 |
| Fomular weight: | 1205.655 |
| Component type: | peptide-like |
| Polymer sequences: | DNG, 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-formyl-D-norleucyl-L-norleucyl-D-norleucyl-L-norleucyl-D-norleucyl-L-norleucyl-N-methyl-D-norleucyl-L-norleucyl-D-norleucyl-L-norleucinate |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamidohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]-methyl-amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C63H116N10O12/c1-13-23-33-44(64-43-74)54(75)65-45(34-24-14-2)55(76)66-46(35-25-15-3)56(77)67-47(36-26-16-4)57(78)68-48(37-27-17-5)59(80)71-51(40-30-20-8)62(83)73(11)53(42-32-22-10)61(82)70-50(39-29-19-7)58(79)69-49(38-28-18-6)60(81)72-52(41-31-21-9)63(84)85-12/h43-53H,13-42H2,1-12H3,(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,82)(H,71,80)(H,72,81)/t44-,45+,46-,47+,48-,49-,50+,51+,52+,53-/m1/s1 |
| InChIKey | InChI | 1.03 | HTFTYEBBIOFICB-FTTHONBCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@@H](NC=O)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)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@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 |
| 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)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 |
