Chemical Components in the PDB

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904 : Summary

Code

904

One-letter code

X

Molecule name

N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits 1.7.6 5-(2-cyclopropylpyrimidin-5-yl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-bis(fluoranyl)phenyl]carbonyl-1H-pyrrolo[2,3-b]pyridine

Formula

C24 H22 F2 N6 O3 S

Formal charge

0

Molecular weight

512.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
SMILES CACTVS 3.370 CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
SMILES OpenEye OEToolkits 1.7.6 CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F
Canonical SMILES CACTVS 3.370 CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F

IUPAC InChI

InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)

IUPAC InChI key

DKNZQPXIIHLUHU-UHFFFAOYSA-N
904

wwPDB Information

Atom count

58 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned