Chemical Components in the PDB

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RI8 : Summary

Code

RI8

One-letter code

X

Molecule name

4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits 1.7.6 4-azanyl-N-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

Formula

C16 H15 F2 N5 O3 S2

Formal charge

0

Molecular weight

427.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(F)c(c1F)NC(=O)c2c3ncnc(c3sc2)N)CCC
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F

IUPAC InChI

InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)8-6-27-14-12(8)20-7-21-15(14)19/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)

IUPAC InChI key

WWRQXSNKYPVJOU-UHFFFAOYSA-N
RI8

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-10

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned