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- ChemComp-ZSV: (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZSV
NameName: (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium

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Chemical information

Composition
Formula: C32H35N2O8 / Number of atoms: 77 / Formula weight: 575.629 / Formal charge: 1
Others

3zsv

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSV
History
Create componentJul 1, 2011
Modify descriptorSep 23, 2023
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 3.385COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C32H34N2O8/c1-3-16-34(18-22-6-4-5-7-26(22)31(37)33-17-21-8-11-24(40-2)12-9-21)19-23-10-14-27-30(29(23)32(38)39)41-20-25(42-27)13-15-28(35)36/h3-12,14,25H,1,13,15-20H2,2H3,(H,33,37)(H,35,36)(H,38,39)/p+1/t25-/m0/s1

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InChIKey

InChI 1.06ZRNNRYOIYQTQFF-VWLOTQADSA-O

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PDB entries

Showing all 2 items

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

PDB-4ceb:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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