Chemical Components in the PDB

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KN0 : Summary

Code

KN0

One-letter code

X

Molecule name

4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.0 4-[1-(phenylmethyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Formula

C21 H15 F3 N2 O2

Formal charge

0

Molecular weight

384.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)Cc4ccccc4
SMILES CACTVS 3.370 Oc1ccc(c(O)c1)c2nn(Cc3ccccc3)c4c2cccc4C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cn2c3c(cccc3C(F)(F)F)c(n2)c4ccc(cc4O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(c(O)c1)c2nn(Cc3ccccc3)c4c2cccc4C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cn2c3c(cccc3C(F)(F)F)c(n2)c4ccc(cc4O)O

IUPAC InChI

InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2

IUPAC InChI key

LXPUCQLYLWGFLV-UHFFFAOYSA-N
KN0

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned