Chemical Components in the PDB

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Q28 : Summary

Code

Q28

One-letter code

X

Molecule name

4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide

Formula

C28 H23 N5 O3

Formal charge

0

Molecular weight

477.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5
Canonical SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5

IUPAC InChI

InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)

IUPAC InChI key

VADYPHREEXKWAX-UHFFFAOYSA-N
Q28

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-30

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned