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W90 : Summary

Code

W90

One-letter code

X

Molecule name

5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
OpenEye OEToolkits 2.0.7 5-[[3,5-bis(chloranyl)phenyl]amino]-3,3-dimethyl-5-oxidanylidene-pentanoic acid

Formula

C13 H15 Cl2 N O3

Formal charge

0

Molecular weight

304.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
SMILES CACTVS 3.385 CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O

IUPAC InChI

InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)

IUPAC InChI key

RHQOVBPVXKPJBH-UHFFFAOYSA-N
W90

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned