Chemical Components in the PDB

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FG3 : Summary

Code

FG3

One-letter code

X

Molecule name

(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
OpenEye OEToolkits 1.6.1 2-[5-methoxy-2-[(5-methylpyridin-2-yl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid

Formula

C18 H17 N3 O6 S

Formal charge

0

Molecular weight

403.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=S(=O)(c1ncc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
Canonical SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

IUPAC InChI

InChI=1S/C18H17N3O6S/c1-11-3-6-16(19-9-11)28(25,26)20-18(24)15-8-12-7-13(27-2)4-5-14(12)21(15)10-17(22)23/h3-9H,10H2,1-2H3,(H,20,24)(H,22,23)

IUPAC InChI key

MOZJRLFDFCKFFT-UHFFFAOYSA-N
FG3

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned