Chemical Components in the PDB

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IR2 : Summary

Code

IR2

One-letter code

X

Molecule name

3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one

Formula

C27 H22 N4 O2

Formal charge

0

Molecular weight

434.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6
Canonical SMILES CACTVS 3.385 O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6

IUPAC InChI

InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2

IUPAC InChI key

MTDJGYWCNQTZLJ-UHFFFAOYSA-N
IR2

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-15

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned