Chemical Components in the PDB

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01P : Summary

Code

01P

One-letter code

X

Molecule name

N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine

Synonyms

None

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0 N2-(3-methoxy-4-morpholin-4-yl-phenyl)-N4-quinolin-3-yl-pyrimidine-2,4-diamine

Formula

C24 H24 N6 O2

Formal charge

0

Molecular weight

428.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
SMILES CACTVS 3.370 COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4
Canonical SMILES CACTVS 3.370 COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4

IUPAC InChI

InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)

IUPAC InChI key

LNEPMZDEABTAPY-UHFFFAOYSA-N
01P

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned