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- ChemComp-F65: methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: F65
NameName: methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

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Chemical information

Composition
Formula: C30H43N3O4S / Number of atoms: 81 / Formula weight: 541.745 / Formal charge: 0
Others

6gns

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GNS
History
Create componentJun 1, 2018
Initial releaseSep 26, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
OpenEye OEToolkits 2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
OpenEye OEToolkits 2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC

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InChI

InChI 1.03InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3

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InChIKey

InChI 1.03HLBWOHTYZSIRPE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

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PDB entries

Showing all 1 items

PDB-6gns:
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand

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