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- ChemComp-48Q: ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 48Q
NameName: ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C39H52N4O4 / Number of atoms: 99 / Formula weight: 640.855 / Formal charge: 0
Others

4y6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y6M
History
Create componentFeb 13, 2015
Other modificationOct 24, 2015
Initial releaseDec 9, 2015
External linksUniChem / ChemSpider / 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 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)NC(=Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)OC)O

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SMILES CANONICAL

CACTVS 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)N/C(=C\c3ccccc3)/[C@@H](CNC(C)(C)c4cccc(c4)OC)O

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InChI

InChI 1.03InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1

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InChIKey

InChI 1.03UCBMZABMPAPJRC-LMOGZCTNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-4y6m:
Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418

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