Chemical Components in the PDB

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8S3 : Summary

Code

8S3

One-letter code

X

Molecule name

2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid

Formula

C18 H14 Cl2 N2 O3

Formal charge

0

Molecular weight

377.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl

IUPAC InChI

InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)

IUPAC InChI key

VUXZATVQMFSUCM-UHFFFAOYSA-N
8S3

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-07

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned