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- ChemComp-GI5: 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymet... -

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Basic information

EntryDatabase: PDB chemical components / ID: GI5
NameName: 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid

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Chemical information

Composition
Formula: C24H24N2O6 / Number of atoms: 56 / Formula weight: 436.457 / Formal charge: 0
Others

7xng

Type: non-polymer / PDB classification: HETAIN / Three letter code: GI5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XNG
History
Create componentMay 10, 2022
Initial releaseJun 1, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
OpenEye OEToolkits 2.0.7CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)COC4CCCCO4

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SMILES CANONICAL

CACTVS 3.385CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
OpenEye OEToolkits 2.0.7CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)CO[C@H]4CCCCO4

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InChI

InChI 1.03InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1

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InChIKey

InChI 1.03MBYTWRXIPXJQJP-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-7xng:
Crystal structure of CBP bromodomain liganded with Y08092(31g)

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