Chemical Components in the PDB

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2B5 : Summary

Code

2B5

One-letter code

X

Molecule name

2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[2-[(1-benzofuran-2-ylcarbonylamino)methyl]-5-methoxy-indol-1-yl]ethanoic acid

Formula

C21 H18 N2 O5

Formal charge

0

Molecular weight

378.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3
Canonical SMILES CACTVS 3.352 COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)cc(n2CC(=O)O)CNC(=O)c3cc4ccccc4o3

IUPAC InChI

InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)

IUPAC InChI key

CYMXZVQAGCGDHU-UHFFFAOYSA-N
2B5

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned