Chemical Components in the PDB

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JE8 : Summary

Code

JE8

One-letter code

X

Molecule name

5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Formula

C19 H22 N6

Formal charge

0

Molecular weight

334.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
SMILES OpenEye OEToolkits 2.0.7 CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
Canonical SMILES CACTVS 3.385 CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC[C@@H](C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N

IUPAC InChI

InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1

IUPAC InChI key

AJRDTQMINSKQOE-ZDUSSCGKSA-N
JE8

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned