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- ChemComp-K1T: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: K1T
NameName: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C19H28N2O5 / Number of atoms: 54 / Formula weight: 364.436 / Formal charge: 0
Others

4ck3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CK3
History
Create componentDec 24, 2013
Initial releaseJan 22, 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(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
CACTVS 3.385CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN

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InChI

InChI 1.03InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1

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InChIKey

InChI 1.03RVKWMXPCIVFAJW-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.65-[(2S)-2-[(4-azanylbutanoylamino)methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ck3:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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