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- ChemComp-V9K: 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: V9K
NameName: 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
Synonyms: N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide

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Chemical information

Composition
Formula: C21H26N2O4 / Number of atoms: 53 / Formula weight: 370.442 / Formal charge: 0
Others

7oe6

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OE6
History
Create componentMay 1, 2021
Modify synonymsMay 2, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / ChEMBL / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
OpenEye OEToolkits 2.0.7CC(c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O)N[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)c2c(cc(o2)C(=O)NC)C(=O)NC3CCC(CC3)O

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InChI

InChI 1.03InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1

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InChIKey

InChI 1.03BRAMSTZRKUJRKS-BPUTZDHNSA-N

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PDB entries

Showing all 1 items

PDB-7oe6:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide

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