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- ChemComp-E69: N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E69
NameName: N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide

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Chemical information

Composition
Formula: C26H49N11O6 / Number of atoms: 92 / Formula weight: 611.737 / Formal charge: 0
Others

4qbb

DLE

AG2

LMR

ARG

PRO

NH2

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: E69 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QBB / Subcomponent: DLE, AG2, LMR, ARG, PRO, NH2
History
Create componentMay 15, 2014
Initial releaseNov 5, 2014
Other modificationJan 26, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N)=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N)C(=O)N1CCC[C@H]1C(=O)N)O

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InChI

InChI 1.03InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1

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InChIKey

InChI 1.03WPRWGQXJPOBGDO-RDGPPVDQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
OpenEye OEToolkits 1.7.6(2S)-N'-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-N-[(2R)-1-(4-carbamimidamidobutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-2-oxidanyl-butanediamide

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PDB entries

Showing all 1 items

PDB-4qbb:
Structure of the foot-and-mouth disease virus leader proteinase in complex with inhibitor (N~2~-[(3S)-4-({(2R)-1-[(4-CARBAMIMIDAMIDOBUTYL)AMINO]-4-METHYL-1-OXOPENTAN-2-YL}AMINO)-3-HYDROXY-4-OXOBUTANOYL]-L-ARGINYL-L-PROLINAMIDE)

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