Chemical Components in the PDB

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1GT : Summary

Code

1GT

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.6 4-[1-but-3-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Formula

C18 H15 F3 N2 O2

Formal charge

0

Molecular weight

348.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC\C=C
SMILES CACTVS 3.370 Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h2,4-8,10,24-25H,1,3,9H2

IUPAC InChI key

WNFWHTBNIWQRLE-UHFFFAOYSA-N
1GT

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-28

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned