Chemical Components in the PDB

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J0E : Summary

Code

J0E

One-letter code

X

Molecule name

1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Formula

C19 H22 N6 O2

Formal charge

0

Molecular weight

366.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N

IUPAC InChI

InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1

IUPAC InChI key

OMHARXNEFRLRTL-CYBMUJFWSA-N
J0E

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-10

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned