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- ChemComp-B0T: (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0T
NameName: (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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Chemical information

Composition
Formula: C26H32N2O7 / Number of atoms: 67 / Formula weight: 484.541 / Formal charge: 0
Others

4cee

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CEE
History
Create componentNov 13, 2013
Initial releaseNov 27, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c3C(=O)O)CCC(=O)O
CACTVS 3.385CC[CH](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 1.9.2CCC(C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
OpenEye OEToolkits 1.9.2CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C26H32N2O7/c1-4-16(2)27-25(31)20-8-6-5-7-17(20)13-28(3)14-18-9-11-21-24(23(18)26(32)33)34-15-19(35-21)10-12-22(29)30/h5-9,11,16,19H,4,10,12-15H2,1-3H3,(H,27,31)(H,29,30)(H,32,33)/t16-,19-/m0/s1

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InChIKey

InChI 1.03AAXSGFNZEOGOMF-LPHOPBHVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-6-{[{2-[(2S)-butan-2-ylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2(2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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PDB entries

Showing all 1 items

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

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