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- ChemComp-KVI: (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVI
NameName: (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C36H66N10O9 / Number of atoms: 121 / Formula weight: 782.971 / Formal charge: 0
Others

3dck

ACE

THR

ILE

NLK

GLN

ARG

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: KVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DCK / Subcomponent: ACE, THR, ILE, NLK, GLN, ARG, NH2
History
Create componentOct 8, 2013
Initial releaseOct 16, 2013
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)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O)C
CACTVS 3.385CCCC[CH](CC(=O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.6CCCCC(CC(=O)C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC)CC(=O)[C@H](CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C36H66N10O9/c1-7-10-13-23(32(52)45-26(16-17-28(37)50)33(53)44-25(31(38)51)15-12-18-41-36(39)40)19-27(49)24(14-11-8-2)43-34(54)29(20(4)9-3)46-35(55)30(21(5)47)42-22(6)48/h20-21,23-26,29-30,47H,7-19H2,1-6H3,(H2,37,50)(H2,38,51)(H,42,48)(H,43,54)(H,44,53)(H,45,52)(H,46,55)(H4,39,40,41)/t20-,21+,23+,24-,25-,26-,29-,30-/m0/s1

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InChIKey

InChI 1.03ARYLRJRVHGPIHO-XPRREXDTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (non-preferred name)
OpenEye OEToolkits 1.7.6(2S)-2-[[(2R,5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-2-butyl-4-oxidanylidene-nonanoyl]amino]-N-[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]pentanediamide

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PDB entries

Showing all 1 items

PDB-3dck:
X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor

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