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- ChemComp-CPX: N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: CPX
NameName: N-[(2R,3S)-1-((2S)-2-{[(cyclopentylamino)carbonyl]amino}-3-methylbutanoyl)-2-(1-formyl-1-cyclobutyl)pyrrolidinyl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C24H38N4O4 / Number of atoms: 70 / Formula weight: 446.583 / Formal charge: 0
Others

1rtl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPX / Model coordinates PDB-ID: 1RTL
History
Create componentDec 11, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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(N2C(C(NC(=O)C1CC1)CC2)C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH]2C4(CCC4)C=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4

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InChI

InChI 1.03InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1

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InChIKey

InChI 1.03GCDRFILPPBOJLM-UFYCRDLUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R,3S)-1-[N-(cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.5.0N-[(2R,3S)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-methanoylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-1rtl:
CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR

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