Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ITI : Summary

Code

ITI

One-letter code

X

Molecule name

N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[5-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-phenylacetamide
OpenEye OEToolkits 1.7.0 N-[3-[5-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenyl-ethanamide

Formula

C33 H29 N7 O2 S

Formal charge

0

Molecular weight

587.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc6cccc(c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)c6)Cc7ccccc7
SMILES CACTVS 3.370 O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7
Canonical SMILES CACTVS 3.370 O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7

IUPAC InChI

InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)

IUPAC InChI key

BFTPDUXUTFGDLP-UHFFFAOYSA-N
ITI

wwPDB Information

Atom count

72 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned