Chemical Components in the PDB

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4P9 : Summary

Code

4P9

One-letter code

X

Molecule name

4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
OpenEye OEToolkits 1.9.2 4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]benzene-1,2,3-triol

Formula

C13 H11 Cl N2 O3

Formal charge

0

Molecular weight

278.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(Cl)ccc1NN=[C@H]c2c(c(c(cc2)O)O)O
SMILES CACTVS 3.385 Oc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1NN=Cc2ccc(c(c2O)O)O)Cl
Canonical SMILES CACTVS 3.385 Oc1ccc(\C=N\Nc2ccc(Cl)cc2)c(O)c1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1N/N=C/c2ccc(c(c2O)O)O)Cl

IUPAC InChI

InChI=1S/C13H11ClN2O3/c14-9-2-4-10(5-3-9)16-15-7-8-1-6-11(17)13(19)12(8)18/h1-7,16-19H/b15-7+

IUPAC InChI key

RTAUGTZBLILHLD-VIZOYTHASA-N
4P9

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-01

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned