Chemical Components in the PDB

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P1E : Summary

Code

P1E

One-letter code

X

Molecule name

4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[[4-[[(1R,2R)-2-dimethylaminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-benzenesulfonamide

Formula

C19 H25 F3 N6 O2 S

Formal charge

0

Molecular weight

458.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC)c1ccc(cc1)Nc2nc(c(cn2)C(F)(F)F)NC3CCCC3N(C)C
SMILES CACTVS 3.341 CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[CH]3CCC[CH]3N(C)C)n2)C(F)(F)F)cc1
SMILES OpenEye OEToolkits 1.5.0 CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F
Canonical SMILES CACTVS 3.341 CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F

IUPAC InChI

InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1

IUPAC InChI key

CAUFYHKGKDJMQG-HZPDHXFCSA-N
P1E

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned