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- ChemComp-O2N: 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2N
NameName: 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C35H34N2O7 / Number of atoms: 78 / Formula weight: 594.654 / Formal charge: 0
Others

3zso

Type: non-polymer / PDB classification: HETAIN / Three letter code: O2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSO
History
Create componentJun 30, 2011
Modify descriptorSep 5, 2014
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

ACDLabs 12.01O=C(NC(c1ccc(OC)cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc5OCOc5c4C(=O)O
CACTVS 3.385COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5

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InChI

InChI 1.03InChI=1S/C35H34N2O7/c1-4-19-37(21-26-13-18-30-33(44-22-43-30)31(26)35(39)40)20-25-7-5-6-8-29(25)34(38)36-32(23-9-14-27(41-2)15-10-23)24-11-16-28(42-3)17-12-24/h4-18,32H,1,19-22H2,2-3H3,(H,36,38)(H,39,40)

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InChIKey

InChI 1.03BHZUDEPAXPIUNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[[[2-[bis(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3zso:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design

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