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JEQ : Summary

Code

JEQ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H26 N6

Formal charge

0

Molecular weight

410.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
Canonical SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

IUPAC InChI

InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1

IUPAC InChI key

RLAAKYCZJLWQDL-LJQANCHMSA-N
JEQ

wwPDB Information

Atom count

57 (31 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

2020-03-13

Status

Released

Obsoleted

Not Assigned