Chemical Components in the PDB

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F0Y : Summary

Code

F0Y

One-letter code

X

Molecule name

methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
OpenEye OEToolkits 2.0.6 methyl 4-[[3-[(1~{R})-2-cyano-1-[(5-methyl-3~{H}-imidazo[4,5-b]pyridin-2-yl)amino]ethyl]phenyl]methyl]piperidine-1-carboxylate

Formula

C24 H28 N6 O2

Formal charge

0

Molecular weight

432.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N)Nc3[nH]c4nc(C)ccc4n3
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)[nH]c(n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)Nc3[nH]c4nc(C)ccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC

IUPAC InChI

InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1

IUPAC InChI key

NAKOGAFXAQIHDB-HXUWFJFHSA-N
F0Y

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-23

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned