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- ChemComp-57L: 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)car... -

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Basic information

EntryDatabase: PDB chemical components / ID: 57L
NameName: 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

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Chemical information

Composition
Formula: C24H34N4O3 / Number of atoms: 65 / Formula weight: 426.552 / Formal charge: 0
Others

5cte

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CTE
History
Create componentAug 7, 2015
Initial releaseOct 14, 2015
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 12.01N1(CCC2(CC1)C(C)N(CC2)C(=O)OCC(C)(C)C)C(c3cc(c4c(c3)cnn4)C)=O
CACTVS 3.385C[CH]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN(C4C)C(=O)OCC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
OpenEye OEToolkits 1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN([C@H]4C)C(=O)OCC(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1

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InChIKey

InChI 1.03ZOGULHIZBGRKQX-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
OpenEye OEToolkits 1.9.22,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-5cte:
Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

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