Chemical Components in the PDB

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VUE : Summary

Code

VUE

One-letter code

X

Molecule name

2-(4-chloro-2-nitroanilino)ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-chloro-2-nitroanilino)ethan-1-ol
OpenEye OEToolkits 2.0.7 2-[(4-chloranyl-2-nitro-phenyl)amino]ethanol

Formula

C8 H9 Cl N2 O3

Formal charge

0

Molecular weight

216.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(NCCO)cc1)N(=O)=O
SMILES CACTVS 3.385 OCCNc1ccc(Cl)cc1[N](=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)N(=O)=O)NCCO
Canonical SMILES CACTVS 3.385 OCCNc1ccc(Cl)cc1[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)N(=O)=O)NCCO

IUPAC InChI

InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2

IUPAC InChI key

LGGKGPQFSCBUOR-UHFFFAOYSA-N
VUE

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned