Chemical Components in the PDB

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O19 : Summary

Code

O19

One-letter code

X

Molecule name

(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]-D-prolinamide
OpenEye OEToolkits 1.9.2 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

Formula

C25 H28 N6 O2

Formal charge

0

Molecular weight

444.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[CH]5CCCN5
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)C5CCCN5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5

IUPAC InChI

InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1

IUPAC InChI key

ISOCDPQFIXDIMS-HSZRJFAPSA-N
O19

wwPDB Information

Atom count

61 (33 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