Chemical Components in the PDB

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ILF : Summary

Code

ILF

One-letter code

X

Molecule name

3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

Formula

C19 H10 F5 N O4 S

Formal charge

0

Molecular weight

443.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c3sccc3C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F
SMILES CACTVS 3.341 OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F
Canonical SMILES CACTVS 3.341 OC(=O)c1sccc1C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc3C(=O)O)F

IUPAC InChI

InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)

IUPAC InChI key

CGNHUSCKOHDSMR-UHFFFAOYSA-N
ILF

wwPDB Information

Atom count

40 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned