Chemical Components in the PDB

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ROF : Summary

Code

ROF

One-letter code

X

Molecule name

3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE

Synonyms

ROFLUMILAST

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide
OpenEye OEToolkits 1.5.0 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

Formula

C17 H14 Cl2 F2 N2 O3

Formal charge

0

Molecular weight

403.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
SMILES CACTVS 3.341 FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
Canonical SMILES CACTVS 3.341 FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F

IUPAC InChI

InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)

IUPAC InChI key

MNDBXUUTURYVHR-UHFFFAOYSA-N
ROF

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned