Chemical Components in the PDB

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CZH : Summary

Code

CZH

One-letter code

X

Molecule name

C2-HYDROPEROXY-COELENTERAZINE

Synonyms

8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE

Systematic names

ProgramVersionName
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

Formula

C26 H21 N3 O5

Formal charge

0

Molecular weight

455.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
SMILES CACTVS 3.341 OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
Canonical SMILES CACTVS 3.341 OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O

IUPAC InChI

InChI=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

IUPAC InChI key

HOSWCJDTHOAORT-SANMLTNESA-N
CZH

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-03-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned