Chemical Components in the PDB

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4YX : Summary

Code

4YX

One-letter code

X

Molecule name

N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
OpenEye OEToolkits 1.9.2 N-[2-[4-(2-azanylethyl)-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

Formula

C22 H32 N8 O

Formal charge

0

Molecular weight

424.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
SMILES CACTVS 3.385 COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
Canonical SMILES CACTVS 3.385 COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC

IUPAC InChI

InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)

IUPAC InChI key

CGDZTEHAPAOWKF-UHFFFAOYSA-N
4YX

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-26

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned