Chemical Components in the PDB

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KSY : Summary

Code

KSY

One-letter code

X

Molecule name

4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.6 4-[3-(3-hydroxyphenyl)propylamino]isoindole-1,3-dione

Formula

C17 H16 N2 O3

Formal charge

0

Molecular weight

296.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O
SMILES CACTVS 3.385 Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O
Canonical SMILES CACTVS 3.385 Oc1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O

IUPAC InChI

InChI=1S/C17H16N2O3/c20-12-6-1-4-11(10-12)5-3-9-18-14-8-2-7-13-15(14)17(22)19-16(13)21/h1-2,4,6-8,10,18,20H,3,5,9H2,(H,19,21,22)

IUPAC InChI key

FOSBKXYPBTUPHU-UHFFFAOYSA-N
KSY

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-13

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned