Chemical Components in the PDB

pdbe.org/chem
spacer

0SE : Summary

Code

0SE

One-letter code

X

Molecule name

2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits 1.7.6 2-[1-[[2-(2-azanylpyrimidin-5-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Formula

C24 H32 N8 O2

Formal charge

0

Molecular weight

464.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O
Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O

IUPAC InChI

InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)

IUPAC InChI key

SQGDUMWGWUGDIS-UHFFFAOYSA-N
0SE

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned