Chemical Components in the PDB

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ILC : Summary

Code

ILC

One-letter code

X

Molecule name

3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(3-fluoro-3'-methoxybiphenyl-4-yl)carbamoyl]thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

Formula

C19 H14 F N O4 S

Formal charge

0

Molecular weight

371.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c3sccc3C(=O)Nc2ccc(c1cccc(OC)c1)cc2F
SMILES CACTVS 3.341 COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O)=O)c(F)c2
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O
Canonical SMILES CACTVS 3.341 COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O)=O)c(F)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O

IUPAC InChI

InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)

IUPAC InChI key

GIUMGVUBDBDTDX-UHFFFAOYSA-N
ILC

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

2006-01-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned