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- ChemComp-AKP: N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AKP
NameName: N-(pyrazin-2-ylcarbonyl)leucylisoleucyl-N~1~-{1-[2-({1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-enyl}-3-cyclohexylalaninamide

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Chemical information

Composition
Formula: C41H60N7O13P / Number of atoms: 122 / Formula weight: 889.928 / Formal charge: 0
Others

1rgq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AKP / Model coordinates PDB-ID: 1RGQ
History
Create componentAug 30, 2004
Modify descriptorJun 4, 2011
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 10.04O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O)O)Cc1ccc(OP(=O)(O)O)cc1)C\C=C)CC2CCCCC2)C(C)CC)CC(C)C)c3nccnc3
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)c1cnccn1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC=C)C(O)(O)C(=O)N[CH](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC=C)C(C(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)C(CC(C)C)NC(=O)c3cnccn3

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC=C)C(O)(O)C(=O)N[C@@H](Cc3ccc(O[P](O)(O)=O)cc3)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C(C(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)O)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)c3cnccn3

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InChI

InChI 1.03InChI=1S/C41H60N7O13P/c1-6-11-33(41(56,57)40(55)46-31(39(53)54)22-27-14-16-28(17-15-27)61-62(58,59)60)47-35(49)30(21-26-12-9-8-10-13-26)45-38(52)34(25(5)7-2)48-36(50)29(20-24(3)4)44-37(51)32-23-42-18-19-43-32/h6,14-19,23-26,29-31,33-34,56-57H,1,7-13,20-22H2,2-5H3,(H,44,51)(H,45,52)(H,46,55)(H,47,49)(H,48,50)(H,53,54)(H2,58,59,60)/t25-,29-,30-,31-,33-,34-/m0/s1

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InChIKey

InChI 1.03NANINTGNSYDVAR-PBWGIQFFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-{(1S)-1-[2-({(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl}-3-cyclohexyl-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazin-2-ylcarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-1rgq:
M9A HCV Protease complex with pentapeptide keto-amide inhibitor

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