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CZB : Summary

Code

CZB

One-letter code

X

Molecule name

(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits 1.5.0 (2S)-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one

Formula

C26 H22 Br N3 O4

Formal charge

0

Molecular weight

520.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
SMILES CACTVS 3.341 OO[C]1(Cc2ccc(Br)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
Canonical SMILES CACTVS 3.341 OO[C@]1(Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO

IUPAC InChI

InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1

IUPAC InChI key

UCEOLAINXJPTDK-NVQXNPDNSA-N
CZB

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned