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- ChemComp-0ZC: (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZC
NameName: (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Synonyms: Furoyl-LeusycloTrp; Po1656

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C23H25N3O5 / Number of atoms: 56 / Formula weight: 423.462 / Formal charge: 0
Others

3aig

FLE

TCR

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AIG / Model coordinates details: not provided / Subcomponent: FLE, TCR
History
Create componentAug 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4
CACTVS 3.341CC(C)C[CH](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[CH]2C(O)=O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)c1occc1)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(O)=O

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InChI

InChI 1.03InChI=1S/C23H25N3O5/c1-13(2)10-17(25-21(27)20-8-5-9-31-20)22(28)26-12-18-15(11-19(26)23(29)30)14-6-3-4-7-16(14)24-18/h3-9,13,17,19,24H,10-12H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1

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InChIKey

InChI 1.03DNEGAJMITFSILM-HKUYNNGSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
OpenEye OEToolkits 1.5.0(3S)-2-[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]-1,3,4,9-tetrahydropyrido[5,4-b]indole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3aig:
ADAMALYSIN II WITH PEPTIDOMIMETIC INHIBITOR POL656

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