Chemical Components in the PDB

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RI9 : Summary

Code

RI9

One-letter code

X

Molecule name

N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 1.7.6 1-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]urea

Formula

C16 H20 F2 N6 O4 S

Formal charge

0

Molecular weight

430.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F

IUPAC InChI

InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)

IUPAC InChI key

RFXIGXFNQUUTSZ-UHFFFAOYSA-N
RI9

wwPDB Information

Atom count

49 (29 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