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- ChemComp-K5Q: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5Q
NameName: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

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Chemical information

Composition
Formula: C22H19NO7 / Number of atoms: 49 / Formula weight: 409.389 / Formal charge: 0
Others

4cgg

Type: non-polymer / PDB classification: HETAIN / Three letter code: K5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CGG
History
Create componentNov 25, 2013
Initial releaseDec 4, 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)\C=C4/c3ccccc3CC4=N\O
CACTVS 3.385ON=C1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1

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InChIKey

InChI 1.03ATOXVCQZZLATRT-WKXZFCCTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
OpenEye OEToolkits 1.9.2(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]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-4cgg:
Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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