Chemical Components in the PDB

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KTK : Summary

Code

KTK

One-letter code

X

Molecule name

4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.6 4-[3-azanyl-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

Formula

C15 H13 N3 O3

Formal charge

0

Molecular weight

283.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3
SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3O)O)O
Canonical SMILES CACTVS 3.370 Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3O)O)O

IUPAC InChI

InChI=1S/C15H13N3O3/c16-15-13(8-1-3-9(19)4-2-8)14(17-18-15)11-6-5-10(20)7-12(11)21/h1-7,19-21H,(H3,16,17,18)

IUPAC InChI key

QJXCNANYVSBOBZ-UHFFFAOYSA-N
KTK

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned