Chemical Components in the PDB

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0C3 : Summary

Code

0C3

One-letter code

X

Molecule name

4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
OpenEye OEToolkits 1.7.6 4-[[4-[[2-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]benzoic acid

Formula

C18 H13 F3 N4 O2

Formal charge

0

Molecular weight

374.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)

IUPAC InChI key

QFNWNXOHCUAEBM-UHFFFAOYSA-N
0C3

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-29

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned