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- ChemComp-9WP: 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WP
NameName: 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C24H25F3N2O3 / Number of atoms: 57 / Formula weight: 446.462 / Formal charge: 0
Others

5w77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W77
History
Create componentJun 20, 2017
Initial releaseOct 24, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

ACDLabs 12.01c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
CACTVS 3.385Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)

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InChIKey

InChI 1.03CCAKHVBCBLIIEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.64-(azepan-1-ylmethyl)-2-methyl-5-oxidanyl-~{N}-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5w77:
Solution structure of the MYC G-quadruplex bound to small molecule DC-34

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