Chemical Components in the PDB

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4FT : Summary

Code

4FT

One-letter code

X

Molecule name

phthalazine

Systematic names

ProgramVersionName
ACDLabs 12.01 phthalazine
OpenEye OEToolkits 1.9.2 phthalazine

Formula

C8 H6 N2

Formal charge

0

Molecular weight

130.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1ccccc1cnn2
SMILES CACTVS 3.385 c1ccc2cnncc2c1
SMILES OpenEye OEToolkits 1.9.2 c1ccc2cnncc2c1
Canonical SMILES CACTVS 3.385 c1ccc2cnncc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2cnncc2c1

IUPAC InChI

InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

IUPAC InChI key

LFSXCDWNBUNEEM-UHFFFAOYSA-N
4FT

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned