Chemical Components in the PDB

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8OK : Summary

Code

8OK

One-letter code

X

Molecule name

2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine

Formula

C26 H27 N5 O

Formal charge

0

Molecular weight

425.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N
Canonical SMILES CACTVS 3.385 Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N

IUPAC InChI

InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30)

IUPAC InChI key

WGLAXIALKDLESY-UHFFFAOYSA-N
8OK

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-14

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned