Chemical Components in the PDB

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KJZ : Summary

Code

KJZ

One-letter code

X

Molecule name

[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazinyl]acetic acid
OpenEye OEToolkits 1.7.0 2-[[4-[(2-chlorophenyl)amino]-4-oxo-butanoyl]-[(E)-naphthalen-1-ylmethylideneamino]amino]ethanoic acid

Formula

C23 H20 Cl N3 O4

Formal charge

0

Molecular weight

437.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O
SMILES CACTVS 3.370 OC(=O)CN(N=Cc1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cccc2C=NN(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl
Canonical SMILES CACTVS 3.370 OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cccc2/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl

IUPAC InChI

InChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+

IUPAC InChI key

HHHUDHYQFQBYIZ-AFUMVMLFSA-N
KJZ

wwPDB Information

Atom count

51 (31 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