Chemical Components in the PDB

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6E2 : Summary

Code

6E2

One-letter code

X

Molecule name

2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide

Formula

C23 H28 N8 O4

Formal charge

0

Molecular weight

480.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
SMILES OpenEye OEToolkits 2.0.5 COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5
Canonical SMILES CACTVS 3.385 COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
Canonical SMILES OpenEye OEToolkits 2.0.5 COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5

IUPAC InChI

InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

IUPAC InChI key

PZBCKZWLPGJMAO-UHFFFAOYSA-N
6E2

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-12

Last modified at

2016-06-07

Status

Released

Obsoleted

Not Assigned