Chemical Components in the PDB

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PFT : Summary

Code

PFT

One-letter code

X

Molecule name

4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 11.02 1,3-dihydro-2H-isoindol-2-yl(2,4-dihydroxyphenyl)methanone
OpenEye OEToolkits 1.6.1 1,3-dihydroisoindol-2-yl-(2,4-dihydroxyphenyl)methanone

Formula

C15 H13 N O3

Formal charge

0

Molecular weight

255.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3
SMILES CACTVS 3.352 Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O
Canonical SMILES CACTVS 3.352 Oc1ccc(c(O)c1)C(=O)N2Cc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)CN(C2)C(=O)c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2

IUPAC InChI key

FYANAIGOGAIFAF-UHFFFAOYSA-N
PFT

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned