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- ChemComp-CZH: C2-HYDROPEROXY-COELENTERAZINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CZH
NameName: C2-hydroperoxy-coelenterazine
Synonyms: 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE

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Chemical information

Composition
Formula: C26H21N3O5 / Number of atoms: 55 / Formula weight: 455.462 / Formal charge: 0
Others

1ej3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZH / Model coordinates PDB-ID: 1EJ3
History
Create componentMar 7, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
CACTVS 3.341OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.341OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1

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InChIKey

InChI 1.03HOSWCJDTHOAORT-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits 1.5.0(2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[3,2-a]pyrazin-3-one

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