Chemical Components in the PDB

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ACJ : Summary

Code

ACJ

One-letter code

X

Molecule name

5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
OpenEye OEToolkits 1.5.0 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid

Formula

C14 H7 Cl F3 N O5

Formal charge

0

Molecular weight

361.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F
SMILES CACTVS 3.341 OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

IUPAC InChI key

NUFNQYOELLVIPL-UHFFFAOYSA-N
ACJ

wwPDB Information

Atom count

31 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned