Chemical Components in the PDB

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92J : Summary

Code

92J

One-letter code

X

Molecule name

N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide

Formula

C28 H29 F3 N4 O4

Formal charge

0

Molecular weight

542.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
SMILES CACTVS 3.385 Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5
Canonical SMILES CACTVS 3.385 Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5

IUPAC InChI

InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)

IUPAC InChI key

FYNMINFUAIDIFL-UHFFFAOYSA-N
92J

wwPDB Information

Atom count

68 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-29

Last modified at

2017-06-23

Status

Released

Obsoleted

Not Assigned