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- BIRD-PRD_000693: (PHQ)LPA(B27) PEPTIDE -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000693
StatusStatus: REF ONLY
Name(PHQ)LPA(B27) PEPTIDE

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C26H40N4O6S / Formula weight: 536.684
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)C2N(C(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CCC2
CACTVS 3.370CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N2CCC[CH]2C(=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)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=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)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C26H40N4O6S/c1-16(2)13-20(29-26(35)36-14-19-9-6-5-7-10-19)25(34)30-12-8-11-22(30)24(33)27-17(3)23(32)28-21(15-37)18(4)31/h5-7,9-10,16-18,20-22,31,37H,8,11-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,35)/t17-,18+,20-,21+,22-/m0/s1

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InChIKey

InChI 1.03BQJVQSSKIPELOQ-PLSULTGPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-leucyl-L-prolyl-N-[(2S,3R)-3-hydroxy-1-sulfanylbutan-2-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6(phenylmethyl) 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-2kid:
Solution Structure of the S. Aureus Sortase A-substrate Complex

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