Chemical Components in the PDB

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LJZ : Summary

Code

LJZ

One-letter code

X

Molecule name

4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]
OpenEye OEToolkits 1.7.0 (NE)-N'-(2-chlorophenyl)-N-[[4-[[(E)-[4-[(2-chlorophenyl)amino]-4-oxo-butanoyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methylimino]butanediamide

Formula

C28 H24 Cl2 N6 O4

Formal charge

0

Molecular weight

579.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1NC(=O)CCC(=O)/N=N/C=C3\C=C/C(=C\N=N\C(=O)CCC(=O)Nc2ccccc2Cl)C=C3
SMILES CACTVS 3.370 Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)NC(=O)CCC(=O)N=NC=C2C=CC(=CN=NC(=O)CCC(=O)Nc3ccccc3Cl)C=C2)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1)Cl)NC(=O)CCC(=O)/N=N/C=C2C=CC(=C/N=N/C(=O)CCC(=O)Nc3c(cccc3)Cl)C=C2

IUPAC InChI

InChI=1S/C28H24Cl2N6O4/c29-21-5-1-3-7-23(21)33-25(37)13-15-27(39)35-31-17-19-9-11-20(12-10-19)18-32-36-28(40)16-14-26(38)34-24-8-4-2-6-22(24)30/h1-12,17-18H,13-16H2,(H,33,37)(H,34,38)/b19-17-,20-18-,35-31+,36-32+

IUPAC InChI key

HTJQQXMFDMUXSX-MDQGHDFKSA-N
LJZ

wwPDB Information

Atom count

64 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned