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- ChemComp-ZSW: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy... -

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Basic information

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

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Chemical information

Composition
Formula: C28H35N2O7 / Number of atoms: 72 / Formula weight: 511.587 / Formal charge: 1
Others

3zsw

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZSW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSW
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 3.385CC[CH](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 2.0.7CCC(C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 2.0.7CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C28H34N2O7/c1-4-14-30(15-19-8-6-7-9-22(19)27(33)29-18(3)5-2)16-20-10-12-23-26(25(20)28(34)35)36-17-21(37-23)11-13-24(31)32/h4,6-10,12,18,21H,1,5,11,13-17H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/p+1/t18-,21+/m1/s1

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InChIKey

InChI 1.06AGZZKFCNWHLQQG-NQIIRXRSSA-O

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PDB entries

Showing all 2 items

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

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

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