Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

43A : Summary

Code

43A

One-letter code

X

Molecule name

(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.5.0 6-(4-hydroxy-3-methoxy-phenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

Formula

C20 H16 N2 O3

Formal charge

0

Molecular weight

332.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(\c1ccc(cc1N2)c3ccc(O)c(OC)c3)=C/c4cccn4
SMILES CACTVS 3.341 COc1cc(ccc1O)c2ccc3c(NC(=O)C3=Cc4[nH]ccc4)c2
SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)c2ccc3c(c2)NC(=O)C3=Cc4ccc[nH]4
Canonical SMILES CACTVS 3.341 COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\c4[nH]ccc4)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(ccc1O)c2ccc3c(c2)NC(=O)C3=Cc4ccc[nH]4

IUPAC InChI

InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-

IUPAC InChI key

AYSXURJZVXBSRV-WJDWOHSUSA-N
43A

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned