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- ChemComp-6XZ: 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)ch... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XZ
NameName: 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

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Chemical information

Composition
Formula: C21H22N2O5 / Number of atoms: 50 / Formula weight: 382.41 / Formal charge: 0
Others

5gn5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GN5
History
Create componentJul 22, 2016
Initial releaseJul 26, 2017
External linksUniChem / ChemSpider / Brenda / 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

CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
OpenEye OEToolkits 2.0.5COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
OpenEye OEToolkits 2.0.5COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O

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InChI

InChI 1.03InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3

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InChIKey

InChI 1.03NSCKGTDRMZINFP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

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PDB entries

Showing all 2 items

PDB-5gn5:
Crystal structure of glycerol kinase from Trypanosoma brucei gambiense complexed with cumarin derivative-17

PDB-5gn7:
Crystal structure of alternative oxidase from Trypanosoma brucei brucei complexed with cumarin derivative-17

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