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- ChemComp-4PK: N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4PK
NameName: N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C34H51N7O7 / Number of atoms: 99 / Formula weight: 669.811 / Formal charge: 0
Others

4zl4

PHQ

GGB

VAL

STA

PEA

Type: peptide-like / PDB classification: HETAIN / Three letter code: 4PK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZL4 / Subcomponent: PHQ, GGB, VAL, STA, PEA
History
Create componentMay 1, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 12.01c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCON\C(=N)N)cccc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[CH](O)CC(=O)NCCc2ccccc2
OpenEye OEToolkits 1.9.2CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C(C)C)NC(=O)C(CCONC(=N)N)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1

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InChIKey

InChI 1.03VAHRPHLZONNTFF-NUISNXNRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
OpenEye OEToolkits 1.9.2(phenylmethyl) N-[(2S)-4-carbamimidamidooxy-1-[[(2S)-3-methyl-1-[[(3S,4S)-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4zl4:
Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-842)

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