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- ChemComp-E3U: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chrome... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3U
NameName: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one

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Chemical information

Composition
Formula: C16H12O6 / Number of atoms: 34 / Formula weight: 300.263 / Formal charge: 0
Others

6l1z

Type: non-polymer / PDB classification: HETAIN / Three letter code: E3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L1Z
History
Create componentOct 4, 2019
Initial releaseFeb 26, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C3=C4C=C(C(=O)C=C4CC3(CO2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1

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InChIKey

InChI 1.03HLUCICHZHWJHLL-INIZCTEOSA-N

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PDB entries

Showing all 6 items

PDB-6l1z:
Crystal structure of CK2a1 with hematein

PDB-6l20:
Crystal structure of CK2a2 with hematein

PDB-6l21:
Crystal structure of CK2a1 H160A with hematein

PDB-6l22:
Crystal structure of CK2a1 H115Y with hematein

PDB-6l23:
Crystal structure of CK2a1 V116I with hematein

PDB-6l24:
Crystal structure of CK2a1 H115Y/V116I with hematein

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