Chemical Components in the PDB

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KTV : Summary

Code

KTV

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.7 4-[(3-hydroxyphenyl)methylamino]isoindole-1,3-dione

Formula

C15 H12 N2 O3

Formal charge

0

Molecular weight

268.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)c2c(C(N1)=O)cccc2NCc3cc(O)ccc3
SMILES CACTVS 3.385 Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O
Canonical SMILES CACTVS 3.385 Oc1cccc(CNc2cccc3C(=O)NC(=O)c23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O

IUPAC InChI

InChI=1S/C15H12N2O3/c18-10-4-1-3-9(7-10)8-16-12-6-2-5-11-13(12)15(20)17-14(11)19/h1-7,16,18H,8H2,(H,17,19,20)

IUPAC InChI key

XKXCBNSHVAFYGP-UHFFFAOYSA-N
KTV

wwPDB Information

Atom count

32 (20 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