Chemical Components in the PDB

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96I : Summary

Code

96I

One-letter code

X

Molecule name

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]amino]-2-phenyl-ethanamide

Formula

C22 H25 N7 O

Formal charge

0

Molecular weight

403.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)c1ccccc1
SMILES CACTVS 3.385 CCc1c(C#N)c(N[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O)N)C#N
Canonical SMILES CACTVS 3.385 CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3ccccc3)C(=O)N)C#N

IUPAC InChI

InChI=1S/C22H25N7O/c1-2-16-17(12-23)21(27-19(20(26)30)14-6-4-3-5-7-14)28-22(18(16)13-24)29-10-8-15(25)9-11-29/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,30)(H,27,28)/t19-/m1/s1

IUPAC InChI key

KTLVWLAGCPGLOU-LJQANCHMSA-N
96I

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-04

Last modified at

2022-03-25

Status

Released

Obsoleted

Not Assigned