Chemical Components in the PDB

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TWV : Summary

Code

TWV

One-letter code

X

Molecule name

4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
OpenEye OEToolkits 2.0.7 4-[[3-[2-(dimethylamino)ethyl]indol-1-yl]methyl]-~{N}-oxidanyl-benzamide

Formula

C20 H23 N3 O2

Formal charge

0

Molecular weight

337.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3n(Cc1ccc(cc1)C(NO)=O)c2c(cccc2)c3CCN(C)C
SMILES CACTVS 3.385 CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO
Canonical SMILES CACTVS 3.385 CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCc1cn(c2c1cccc2)Cc3ccc(cc3)C(=O)NO

IUPAC InChI

InChI=1S/C20H23N3O2/c1-22(2)12-11-17-14-23(19-6-4-3-5-18(17)19)13-15-7-9-16(10-8-15)20(24)21-25/h3-10,14,25H,11-13H2,1-2H3,(H,21,24)

IUPAC InChI key

OQQDAERWKGMJMN-UHFFFAOYSA-N
TWV

wwPDB Information

Atom count

48 (25 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