Chemical Components in the PDB

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DY2 : Summary

Code

DY2

One-letter code

X

Molecule name

7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol

Formula

C23 H17 F3 N2 O3

Formal charge

0

Molecular weight

426.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O
Canonical SMILES CACTVS 3.385 COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O

IUPAC InChI

InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)

IUPAC InChI key

ZZCQNODHORIHJA-UHFFFAOYSA-N
DY2

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-05

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned