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- ChemComp-HUD: tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUD
NameName: tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Synonyms: ketoamide inhibitor SCH476776, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C26H44N4O6 / Number of atoms: 80 / Formula weight: 508.651 / Formal charge: 0
Others

2obo

BOC

TBG

12L

1E1

Type: peptide-like / PDB classification: HETAIN / Three letter code: HUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2OBO / Subcomponent: BOC, TBG, 12L, 1E1
History
Create componentJan 8, 2007
Modify descriptorJun 4, 2011
Modify subcomponent listDec 18, 2012
Modify synonymsDec 20, 2012
Modify synonymsMar 13, 2021
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 12.01O=C(N3C(C(=O)NC(CC1CC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
CACTVS 3.370CC(C)(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CC3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(C(=O)N)O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)N)O)C

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InChI

InChI 1.03InChI=1S/C26H44N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-19,31H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18+,19+/m0/s1

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InChIKey

InChI 1.03LJEXABSCSDSMLF-XREYTECCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
OpenEye OEToolkits 1.7.6tert-butyl N-[(2S)-1-[(1S,4S,5R)-4-[[(2S,3R)-4-azanyl-1-cyclopropyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2obo:
Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776

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