Chemical Components in the PDB

pdbe.org/chem
spacer

6QB : Summary

Code

6QB

One-letter code

X

Molecule name

1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Formula

C21 H18 Cl F N6 O2

Formal charge

0

Molecular weight

440.858 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
SMILES OpenEye OEToolkits 2.0.5 Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(CO)c4ccc(c(c4)F)Cl
Canonical SMILES CACTVS 3.385 Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.5 Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(c(c4)F)Cl

IUPAC InChI

InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1

IUPAC InChI key

RZUOCXOYPYGSKL-GOSISDBHSA-N
6QB

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-23

Last modified at

2016-07-01

Status

Released

Obsoleted

Not Assigned