Chemical Components in the PDB

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JE4 : Summary

Code

JE4

One-letter code

X

Molecule name

6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.6 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]-5-methyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C18 H20 Cl2 N6 O

Formal charge

0

Molecular weight

407.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13c(nnc1c2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC4)N
SMILES CACTVS 3.385 CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4
SMILES OpenEye OEToolkits 2.0.6 CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N
Canonical SMILES CACTVS 3.385 CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N

IUPAC InChI

InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)

IUPAC InChI key

MSUDNEADKNPNRJ-UHFFFAOYSA-N
JE4

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-05

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned