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- BIRD-PRD_000106: BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000106
StatusStatus: REF ONLY
NameBOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER

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BIRD information

TypePolypeptide / Antibiotic
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Structure: designed to study the conformational analysis of beta-helical oligopeptides / Info source: PubMed: 11373724
FamilyDL_AlternatingPeptides

BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER / H-(L-TYR-D-TYR)4-LYS-OH / HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME / BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER

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Chemical information

Composition
Formula: C79H146N12O15 / Formula weight: 1504.076
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=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
CACTVS 3.370CCCC[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
OpenEye OEToolkits 1.7.6CCCCC(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

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SMILES CANONICAL

CACTVS 3.370CCCC[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
OpenEye OEToolkits 1.7.6CCCC[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AKJRPZNADBGQIX-ASLPQGKQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 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 1.7.6methyl (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

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PDB entries

Showing all 1 items

PDB-1r9v:
NMR Structure of a D,L-Alternating Dodecamer of Norleucine

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