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- BIRD-PRD_001241: (BOC)LPA(B27) PEPTIDE -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001241
StatusStatus: REF ONLY
Name(BOC)LPA(B27) PEPTIDE

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H42N4O6S / Formula weight: 502.668
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)NC(C(O)C)CS)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)CC(C)C)CCC1
CACTVS 3.385CC(C)C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](C)C(=O)N[CH](CS)[CH](C)O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CS)C(C)O)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CS)[C@@H](C)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C23H42N4O6S/c1-13(2)11-16(26-22(32)33-23(5,6)7)21(31)27-10-8-9-18(27)20(30)24-14(3)19(29)25-17(12-34)15(4)28/h13-18,28,34H,8-12H2,1-7H3,(H,24,30)(H,25,29)(H,26,32)/t14-,15+,16-,17+,18-/m0/s1

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InChIKey

InChI 1.03RVRJMSDMTZBYPZ-RZFLPCETSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-L-leucyl-L-prolyl-N-[(2S,3R)-3-hydroxy-1-sulfanylbutan-2-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6tert-butyl N-[(2S)-4-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-sulfanyl-butan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate

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PDB entries

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PDB-2rui:
Solution Structure of the Bacillus anthracis Sortase A-substrate Complex

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