Chemical Components in the PDB

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9B6 : Summary

Code

9B6

One-letter code

X

Molecule name

7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits 1.9.2 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethyloxy)phenyl]-3H-imidazo[4,5-c][1,5]naphthyridin-2-one

Formula

C22 H16 F3 N5 O4

Formal charge

0

Molecular weight

471.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c34)OC)c5c(onc5C)C
SMILES CACTVS 3.385 COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC
Canonical SMILES CACTVS 3.385 COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC

IUPAC InChI

InChI=1S/C22H16F3N5O4/c1-10-17(11(2)34-29-10)12-8-13-18(28-20(12)32-3)19-14(9-26-13)27-21(31)30(19)15-6-4-5-7-16(15)33-22(23,24)25/h4-9H,1-3H3,(H,27,31)

IUPAC InChI key

RNXZKJNNYCWPJH-UHFFFAOYSA-N
9B6

wwPDB Information

Atom count

50 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned