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- ChemComp-EH5: N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: EH5
NameName: N-(1-benzyl-3-{[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-[2-(hexahydro-benzo[1,3]dioxol-5-yl)-ethyl]-amino}-2-hydroxy-propyl)-4-benzyloxy-3,5-dimethoxy-benzamide

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Chemical information

Composition
Formula: C46H51N3O10 / Number of atoms: 110 / Formula weight: 805.911 / Formal charge: 0
Others

1lf3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EH5 / Model coordinates PDB-ID: 1LF3
History
Create componentMay 10, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O)c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)CCC6CCC7OCOC7C6
CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O

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SMILES CANONICAL

CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O

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InChI

InChI 1.03InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1

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InChIKey

InChI 1.03PJQGNNQTZMYXOB-HAMMGQCISA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2S)-1-benzyl-3-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(3aR,5S,7aS)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-2-hydroxypropyl]-4-(benzyloxy)-3,5-dimethoxybenzamide
OpenEye OEToolkits 1.5.0N-[(2S,3S)-4-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-phenylmethoxy-benzamide

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PDB entries

Showing all 1 items

PDB-1lf3:
CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR EH58

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