Chemical Components in the PDB

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X2M : Summary

Code

X2M

One-letter code

X

Molecule name

(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.6.1 (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

Formula

C15 H14 N2 O

Formal charge

0

Molecular weight

238.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(\c1ccccc1N2)=C/c3c(cc(n3)C)C
SMILES CACTVS 3.352 Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1
SMILES OpenEye OEToolkits 1.6.1 Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C
Canonical SMILES CACTVS 3.352 Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1cc([nH]c1\C=C/2\c3ccccc3NC2=O)C

IUPAC InChI

InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-

IUPAC InChI key

WUWDLXZGHZSWQZ-WQLSENKSSA-N
X2M

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned