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- ChemComp-V9Q: (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]h... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9Q
NameName: (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Synonyms: N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

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Chemical information

Composition
Formula: C24H23N3O4 / Number of atoms: 54 / Formula weight: 417.457 / Formal charge: 0
Others

7oe8

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OE8
History
Create componentMay 2, 2021
Initial releaseJul 28, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc2c1OCC2c3cccc4c3cc[nH]4)C(=O)NC5C6C5COC6

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(=O)NC5[C@@H]6COC[C@H]56
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc2c1OC[C@H]2c3cccc4c3cc[nH]4)C(=O)NC5[C@H]6[C@@H]5COC6

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InChI

InChI 1.03InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1

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InChIKey

InChI 1.03MXVFNUYYLNWAFZ-CTAFRAEOSA-N

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PDB entries

Showing all 1 items

PDB-7oe8:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide

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