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- ChemComp-DN1: 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: DN1
NameName: 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-carboxy(hydroxy)methyl]-3,3-difluoropropyl}amino)carbonyl]-3-methylbutyl}amino)carb
Synonyms: PEPTIDOMIMETIC INHIBITOR

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Chemical information

Composition
Formula: C26H31F2N3O7S / Number of atoms: 70 / Formula weight: 567.602 / Formal charge: 0
Others

1w3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DN1 / Model coordinates PDB-ID: 1W3C
History
Create componentJul 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(O)C(O)C(NC(=O)C(NC(=O)C2(Nc1ccccc1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F
CACTVS 3.341CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(CC(F)F)C(C(=O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc3C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@H](CC(F)F)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)N[C@H](CC(F)F)[C@H](C(=O)O)O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(=O)O

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InChI

InChI 1.03InChI=1S/C26H31F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-20,31-32H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17-,18-,20-,26+/m1/s1

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InChIKey

InChI 1.03BEFPIHVRQQQFFB-DUFVWYDBSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[N-({(2S)-2-[(2-carboxythiophen-3-yl)methyl]-2,3-dihydro-1H-indol-2-yl}carbonyl)-D-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-D-erythro-pentonic acid
OpenEye OEToolkits 1.5.03-[[(2S)-2-[[1-[[(2R,3R)-5,5-difluoro-1,2-dihydroxy-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1w3c:
Crystal structure of the Hepatitis C Virus NS3 Protease in complex with a peptidomimetic inhibitor

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