Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

36I : Summary

Code

36I

One-letter code

X

Molecule name

4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine
OpenEye OEToolkits 1.7.6 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine

Formula

C16 H15 N3 O S

Formal charge

0

Molecular weight

297.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
SMILES CACTVS 3.370 C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES CACTVS 3.370 C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4

IUPAC InChI

InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2

IUPAC InChI key

RBDRSWPTRGNKIG-UHFFFAOYSA-N
36I

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned