Chemical Components in the PDB

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J3N : Summary

Code

J3N

One-letter code

X

Molecule name

1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Formula

C20 H22 N8 O

Formal charge

0

Molecular weight

390.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N

IUPAC InChI

InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1

IUPAC InChI key

BSJLZNJGXVKCML-CQSZACIVSA-N
J3N

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-18

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned