Chemical Components in the PDB

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9O2 : Summary

Code

9O2

One-letter code

X

Molecule name

~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide

Formula

C25 H25 N5 O

Formal charge

0

Molecular weight

411.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N

IUPAC InChI

InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)

IUPAC InChI key

VKNJKOQEMPCERA-UHFFFAOYSA-N
9O2

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-15

Last modified at

2017-09-01

Status

Released

Obsoleted

Not Assigned