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- ChemComp-0Q4: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Q4
NameName: N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
Synonyms: Inhibitor analogues of CA-p2

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem)
  • Arg-Val-Leu-r-Phe-Glu-Ala-Ahx-NH2 (PDB)
  • Inhibitor analogues of CA-p2 (PDB)
  • Peptide Inhibitor CA/p2 (PubChem)
Annotation
  • Function: Inhibitor of PROTEASE RETROPEPSIN, EC: 3.4.23.16EC: Inhibitor of PROTEASE RETROPEPSIN, EC: 3.4.23.16 / Info source: PubMed: 12012342
External info
FamilyF-V reduced peptide containing inhibitor

N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl- L-alanyl-L-norleucinamide

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Chemical information

Composition
Formula: C40H70N11O8 / Number of atoms: 129 / Formula weight: 833.053 / Formal charge: 1
Others

1k2c

ARG

VAL

DC0

GLU

ALA

NLE

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0Q4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1K2C / Model coordinates details: not provided / Subcomponent: ARG, VAL, DC0, GLU, ALA, NLE, NH2
History
Create componentSep 14, 2008
Other modificationOct 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationAug 12, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC
CACTVS 3.370CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)N

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SMILES CANONICAL

CACTVS 3.370CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
OpenEye OEToolkits 1.7.0CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N

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InChI

InChI 1.03InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1

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InChIKey

InChI 1.03SGWAZUZKMXHYMB-UQGDEETHSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
OpenEye OEToolkits 1.7.0[azanyl-[[(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxo-hexan-2-yl]amino]-1-oxo-propan-2-yl]amino]-5-hydroxy-1,5-dioxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]methylidene]azanium

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