Chemical Components in the PDB

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5W0 : Summary

Code

5W0

One-letter code

X

Molecule name

~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

Formula

C26 H34 F N7 O2 S

Formal charge

0

Molecular weight

527.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
SMILES OpenEye OEToolkits 2.0.4 Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)N4CCN(CC4)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)N4CCN(CC4)C

IUPAC InChI

InChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-20-9-10-23(22(27)16-20)34-13-11-33(5)12-14-34)31-24(18)29-19-7-6-8-21(15-19)32-37(35,36)26(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3,(H2,28,29,30,31)

IUPAC InChI key

OGJFKWUOCYNWAB-UHFFFAOYSA-N
5W0

wwPDB Information

Atom count

71 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-14

Last modified at

2017-02-03

Status

Released

Obsoleted

Not Assigned