Chemical Components in the PDB

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6XN : Summary

Code

6XN

One-letter code

X

Molecule name

~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyloxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

Formula

C25 H22 Cl F3 N4 O2

Formal charge

0

Molecular weight

502.916 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.5 CC(c1ccc(cc1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)CCc1nc2cccnc2n1Cc3ccc(OC(F)(F)F)cc3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@@H](c1ccc(cc1)Cl)NC(=O)CCc2nc3cccnc3n2Cc4ccc(cc4)OC(F)(F)F

IUPAC InChI

InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1

IUPAC InChI key

HXYXHSDYBDFOFO-INIZCTEOSA-N
6XN

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-15

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned