Chemical Components in the PDB

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CF1 : Summary

Code

CF1

One-letter code

X

Molecule name

2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
OpenEye OEToolkits 1.5.0 2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-5-methoxy-benzoic acid

Formula

C15 H11 Cl F3 N O3

Formal charge

0

Molecular weight

345.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F)F
SMILES CACTVS 3.341 COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F
Canonical SMILES CACTVS 3.341 COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F

IUPAC InChI

InChI=1S/C15H11ClF3NO3/c1-23-9-3-5-12(10(7-9)14(21)22)20-13-6-8(15(17,18)19)2-4-11(13)16/h2-7,20H,1H3,(H,21,22)

IUPAC InChI key

FYBDCWMCUHIQSM-UHFFFAOYSA-N
CF1

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned