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- ChemComp-MCX: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: MCX
NameName: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c
Synonyms: Boceprevir derivative, bound form

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C30H51N5O5 / Number of atoms: 91 / Formula weight: 561.756 / Formal charge: 0
Others

3lox

12K

TBG

12L

12N

NH2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MCX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LOX / Subcomponent: 12K, TBG, 12L, 12N, NH2
History
Create componentFeb 8, 2010
Modify descriptorJun 4, 2011
Other modificationSep 11, 2012
Modify subcomponent listOct 1, 2012
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 12.01O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C
CACTVS 3.370CC(C)(C)[CH](NC(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C
OpenEye OEToolkits 1.7.6CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)[C@@H](O)C(N)=O)C3(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)NC3(CCCCC3)C)C(=O)N[C@@H](CC4CCC4)[C@H](C(=O)N)O)C

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InChI

InChI 1.03InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1

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InChIKey

InChI 1.03WDNKLUIQDGESNW-CSCWZEDUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 1.7.6(1S,4S,5R)-N-[(2S,3R)-4-azanyl-1-cyclobutyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3lox:
HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound

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