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- ChemComp-E4F: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: E4F
NameName: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C23H26N2O5 / Number of atoms: 56 / Formula weight: 410.463 / Formal charge: 0
Others

4cj3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CJ3
History
Create componentDec 19, 2013
Initial releaseJan 8, 2014
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(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCN
CACTVS 3.385NCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN

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InChI

InChI 1.03InChI=1S/C23H26N2O5/c24-10-4-3-7-20(26)25-18-12-14-5-1-2-6-16(14)17(18)11-15-8-9-19-22(30-13-29-19)21(15)23(27)28/h1-2,5-6,8-9,17-18H,3-4,7,10-13,24H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1

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InChIKey

InChI 1.03OWTQVNFBKGWMJL-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cj3:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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