Chemical Components in the PDB

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KT4 : Summary

Code

KT4

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.7 4-[3-[2,4-bis(oxidanyl)phenyl]propylamino]isoindole-1,3-dione

Formula

C17 H16 N2 O4

Formal charge

0

Molecular weight

312.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O
SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
Canonical SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O

IUPAC InChI

InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)

IUPAC InChI key

VXZFLUMBYFLMPU-UHFFFAOYSA-N
KT4

wwPDB Information

Atom count

39 (23 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