Chemical Components in the PDB

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A9B : Summary

Code

A9B

One-letter code

X

Molecule name

5-(4-chlorophenyl)furan-2-carbohydrazide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(4-chlorophenyl)furan-2-carbohydrazide

Formula

C11 H9 Cl N2 O2

Formal charge

0

Molecular weight

236.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NNC(=O)c1oc(cc1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccc(o2)C(=O)NN)Cl
Canonical SMILES CACTVS 3.385 NNC(=O)c1oc(cc1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccc(o2)C(=O)NN)Cl

IUPAC InChI

InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)

IUPAC InChI key

CSIJNNYNKHESOD-UHFFFAOYSA-N
A9B

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-17

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned