Chemical Components in the PDB

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9O5 : Summary

Code

9O5

One-letter code

X

Molecule name

4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one

Formula

C26 H26 N4 O

Formal charge

0

Molecular weight

410.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
SMILES OpenEye OEToolkits 2.0.6 CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N
Canonical SMILES CACTVS 3.385 CC(=O)CCc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)CCc1cccc(c1)c2nc3cc(ccc3c(n2)NCCc4ccccc4)N

IUPAC InChI

InChI=1S/C26H26N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-9,12-13,16-17H,10-11,14-15,27H2,1H3,(H,28,29,30)

IUPAC InChI key

KBMFFRCBXRMQHN-UHFFFAOYSA-N
9O5

wwPDB Information

Atom count

57 (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

2024-09-27

Status

Released

Obsoleted

Not Assigned