Chemical Components in the PDB

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TWS : Summary

Code

TWS

One-letter code

X

Molecule name

N-hydroxy-4-{[3-(2-hydroxyethyl)-1H-indol-1-yl]methyl}benzamide

Systematic names

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

Formula

C18 H18 N2 O3

Formal charge

0

Molecular weight

310.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1C(NO)=O)Cn2cc(CCO)c3ccccc23
SMILES CACTVS 3.385 OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO
Canonical SMILES CACTVS 3.385 OCCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(=O)NO)CCO

IUPAC InChI

InChI=1S/C18H18N2O3/c21-10-9-15-12-20(17-4-2-1-3-16(15)17)11-13-5-7-14(8-6-13)18(22)19-23/h1-8,12,21,23H,9-11H2,(H,19,22)

IUPAC InChI key

ACXGELCLQKZFMQ-UHFFFAOYSA-N
TWS

wwPDB Information

Atom count

41 (23 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