Chemical Components in the PDB

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RQ4 : Summary

Code

RQ4

One-letter code

X

Molecule name

6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

Formula

C17 H11 F3 N2 O2 S

Formal charge

0

Molecular weight

364.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3
SMILES CACTVS 3.385 Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3

IUPAC InChI

InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)

IUPAC InChI key

AXBBYZUKIKQBNR-UHFFFAOYSA-N
RQ4

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-20

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned