Chemical Components in the PDB

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349 : Summary

Code

349

One-letter code

X

Molecule name

5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2H-indol-2-one
OpenEye OEToolkits 1.5.0 5-[[4-[(2-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-one

Formula

C24 H21 F3 N6 O3 S

Formal charge

0

Molecular weight

530.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccccc1CNc2nc(ncc2C(F)(F)F)NC=4C=CC3=NC(=O)C=C3C=4)N5CCCC5
SMILES CACTVS 3.341 FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5
Canonical SMILES CACTVS 3.341 FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1NCc4ccccc4[S](=O)(=O)N5CCCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5

IUPAC InChI

InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32)

IUPAC InChI key

TWFBJYGVNVQOCW-UHFFFAOYSA-N
349

wwPDB Information

Atom count

58 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned