Chemical Components in the PDB

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60B : Summary

Code

60B

One-letter code

X

Molecule name

~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

Formula

C20 H22 N8 O2 S

Formal charge

0

Molecular weight

438.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12
SMILES OpenEye OEToolkits 2.0.4 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5
Canonical SMILES CACTVS 3.385 CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5

IUPAC InChI

InChI=1S/C20H22N8O2S/c1-12(2)28-13(3)24-16-10-22-19(8-17(16)28)25-18-6-7-21-20(26-18)14-9-23-27(11-14)31(29,30)15-4-5-15/h6-12,15H,4-5H2,1-3H3,(H,21,22,25,26)

IUPAC InChI key

NOWVRPHFPYFSDG-UHFFFAOYSA-N
60B

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-07

Last modified at

2016-09-02

Status

Released

Obsoleted

Not Assigned