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- ChemComp-HU4: TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMET... -

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Basic information

EntryDatabase: PDB chemical components / ID: HU4
NameName: tert-butyl {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino}carbonyl)-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate
Synonyms: Ketoamide Inhibitor SCH571696, bound form

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Chemical information

Composition
Formula: C29H46N4O7 / Number of atoms: 86 / Formula weight: 562.698 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: HU4 / Ideal coordinates details: Corina
History
Create componentJan 9, 2007
Modify descriptorJun 4, 2011
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(C(=O)C(=O)N)CC1CCC1)C2C(OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4
CACTVS 3.370CC(C)(C)OC(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3OC(C)(C)[CH]3[CH]2C(=O)N[CH](CC4CCC4)C(=O)C(N)=O
OpenEye OEToolkits 1.7.6CC1(C2C(O1)CN(C2C(=O)NC(CC3CCC3)C(=O)C(=O)N)C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC(C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O
OpenEye OEToolkits 1.7.6CC1([C@H]2[C@@H](O1)CN([C@@H]2C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C)C

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InChI

InChI 1.03InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1

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InChIKey

InChI 1.03WRVVRHORVNXEJF-YFNVTMOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {(1S)-2-[(1R,2S,5R)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate
OpenEye OEToolkits 1.7.6tert-butyl N-[(1S)-2-[(1R,4S,5R)-4-[[(2S)-4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-6,6-dimethyl-7-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxidanylidene-ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-2oc7:
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696

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