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- BIRD-PRD_001109: peptide ligand -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001109
StatusStatus: REF ONLY
Namepeptide ligand

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BIRD information

TypeOligopeptide / Inhibitor
Details
  • THE SHORT PEPTIDE BINDS ONTO PROCESSIVITY FACTOR BETA CLAMP, INHIBITING BETA-DEPENDENT ELONGATION ACTIVITY
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C35H51ClN6O10 / Formula weight: 751.267
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(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)CC(C)C)Cc2ccc(Cl)cc2
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](CCC(N)=O)NC(C)=O)C(=O)N[CH](Cc2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1ccc(cc1)Cl)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)C(CCC(=O)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)Cl)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C35H51ClN6O10/c1-19(2)15-25(32(48)42-28(35(51)52)17-22-9-11-23(36)12-10-22)39-34(50)27(18-30(45)46)41-33(49)26(16-21-7-5-4-6-8-21)40-31(47)24(38-20(3)43)13-14-29(37)44/h9-12,19,21,24-28H,4-8,13-18H2,1-3H3,(H2,37,44)(H,38,43)(H,39,50)(H,40,47)(H,41,49)(H,42,48)(H,45,46)(H,51,52)/t24-,25+,26?,27-,28+/m0/s1

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InChIKey

InChI 1.03BCCDKMOBPHLFBZ-VGVMICJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-acetyl-L-glutaminyl-3-cyclohexyl-L-alanyl-L-alpha-aspartyl-L-leucyl-4-chloro-L-phenylalanine
OpenEye OEToolkits 1.7.6(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-3q4k:
Structure of a small peptide ligand bound to E.coli DNA sliding clamp

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