Chemical Components in the PDB

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TWM : Summary

Code

TWM

One-letter code

X

Molecule name

4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
OpenEye OEToolkits 2.0.7 4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]-~{N}-oxidanyl-benzamide

Formula

C19 H21 N3 O2

Formal charge

0

Molecular weight

323.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2n(c1ccccc1c2CN(C)C)Cc3ccc(C(NO)=O)cc3
SMILES CACTVS 3.385 CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO
Canonical SMILES CACTVS 3.385 CN(C)Cc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)Cc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO

IUPAC InChI

InChI=1S/C19H21N3O2/c1-21(2)12-16-13-22(18-6-4-3-5-17(16)18)11-14-7-9-15(10-8-14)19(23)20-24/h3-10,13,24H,11-12H2,1-2H3,(H,20,23)

IUPAC InChI key

LYCCCRFBRDLGGA-UHFFFAOYSA-N
TWM

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-02

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned