Chemical Components in the PDB

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AJZ : Summary

Code

AJZ

One-letter code

X

Molecule name

3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Formula

C16 H15 N3 O2 S

Formal charge

0

Molecular weight

313.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES CACTVS 3.352 Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4

IUPAC InChI

InChI=1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2

IUPAC InChI key

XXLAEKOWCYJOKK-UHFFFAOYSA-N
AJZ

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned