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- ChemComp-3GM: (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GM
NameName: (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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Chemical information

Composition
Formula: C26H30N2O7 / Number of atoms: 65 / Formula weight: 482.526 / Formal charge: 0
Others

4cf2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3GM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CF2
History
Create componentNov 13, 2013
Initial releaseNov 20, 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(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCN
CACTVS 3.385NCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCN

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SMILES CANONICAL

CACTVS 3.385NCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O)NC(=O)CCCN

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InChI

InChI 1.03InChI=1S/C26H30N2O7/c27-11-3-6-22(29)28-20-13-15-4-1-2-5-18(15)19(20)12-16-7-9-21-25(24(16)26(32)33)34-14-17(35-21)8-10-23(30)31/h1-2,4-5,7,9,17,19-20H,3,6,8,10-14,27H2,(H,28,29)(H,30,31)(H,32,33)/t17-,19+,20-/m0/s1

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InChIKey

InChI 1.03UEGSVADLZPXOAG-SXLOBPIMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-6-({(1R,2S)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2(2S)-6-[[(1R,2S)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]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-4cf2:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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