Chemical Components in the PDB

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CV4 : Summary

Code

CV4

One-letter code

X

Molecule name

N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

Formula

C18 H16 F3 N5 O2 S

Formal charge

0

Molecular weight

423.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3
SMILES CACTVS 3.385 CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1
SMILES OpenEye OEToolkits 2.0.6 CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)

IUPAC InChI key

UNIMPGVNGHKXEY-UHFFFAOYSA-N
CV4

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-03

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned