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- ChemComp-TN4: (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TN4
NameName: (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl
Synonyms: TNP-470 (Open form)

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Chemical information

Composition
Formula: C19H30ClNO6 / Number of atoms: 57 / Formula weight: 403.898 / Formal charge: 0
Others

1b6a

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TN4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1B6A
History
Create componentApr 24, 2003
Modify descriptorJun 4, 2011
Other modificationAug 23, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C
CACTVS 3.370CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)NC(=O)CCl
OpenEye OEToolkits 1.7.2CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC(=O)CCl)OC)C

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SMILES CANONICAL

CACTVS 3.370CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=O)CCl
OpenEye OEToolkits 1.7.2CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)CCl)OC)C

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InChI

InChI 1.03InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1

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InChIKey

InChI 1.03OUUSPVSSNHLIGE-AGYLCKTBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate
OpenEye OEToolkits 1.7.2[(1R,2S,3S,4R)-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] N-(2-chloranylethanoyl)carbamate

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PDB entries

Showing all 4 items

PDB-1b6a:
HUMAN METHIONINE AMINOPEPTIDASE 2 COMPLEXED WITH TNP-470

PDB-3fmr:
Crystal structure of an Encephalitozoon cuniculi methionine aminopeptidase type 2 with angiogenesis inhibitor TNP470 bound

PDB-5yr4:
Human methionine aminopeptidase type 1b (F309M mutant) in complex with TNP470

PDB-5yr6:
Human methionine aminopeptidase type 1b (F309L mutant) in complex with TNP470

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