Chemical Components in the PDB

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1GS : Summary

Code

1GS

One-letter code

X

Molecule name

4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.6 4-[2-(2-methylpropyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Formula

C18 H17 F3 N2 O2

Formal charge

0

Molecular weight

350.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC(C)C
SMILES CACTVS 3.370 CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
SMILES OpenEye OEToolkits 1.7.6 CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
Canonical SMILES CACTVS 3.370 CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17(12-7-6-11(24)8-15(12)25)13-4-3-5-14(16(13)22-23)18(19,20)21/h3-8,10,24-25H,9H2,1-2H3

IUPAC InChI key

XWMKKIQCFPTPKH-UHFFFAOYSA-N
1GS

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-26

Last modified at

2013-03-22

Status

Released

Obsoleted

Not Assigned