Chemical Components in the PDB

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3O4 : Summary

Code

3O4

One-letter code

X

Molecule name

N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]acetamide
OpenEye OEToolkits 1.9.2 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide

Formula

C22 H23 N5 O2

Formal charge

0

Molecular weight

389.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILES OpenEye OEToolkits 1.9.2 CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4

IUPAC InChI

InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)

IUPAC InChI key

RMBHIVQOFNFWFU-UHFFFAOYSA-N
3O4

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-21

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned