Chemical Components in the PDB

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22M : Summary

Code

22M

One-letter code

X

Molecule name

2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-methylphenyl)-1H-indole-6-carboximidamide
OpenEye OEToolkits 1.5.0 2-(2-methylphenyl)-1H-indole-6-carboximidamide

Formula

C16 H15 N3

Formal charge

0

Molecular weight

249.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(c1ccc2c(c1)nc(c2)c3ccccc3C)N
SMILES CACTVS 3.341 Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc2cc([nH]c2c1)c3ccccc3C)N
Canonical SMILES CACTVS 3.341 Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc2cc([nH]c2c1)c3ccccc3C)/N

IUPAC InChI

InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)

IUPAC InChI key

ZRYXDGAKQGRHFG-UHFFFAOYSA-N
22M

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned