Chemical Components in the PDB

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9CQ : Summary

Code

9CQ

One-letter code

X

Molecule name

2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[4-(2-azanylquinazolin-4-yl)phenyl]-N,N-dimethyl-ethanamide

Formula

C18 H18 N4 O

Formal charge

0

Molecular weight

306.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N

IUPAC InChI

InChI=1S/C18H18N4O/c1-22(2)16(23)11-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)20-18(19)21-17/h3-10H,11H2,1-2H3,(H2,19,20,21)

IUPAC InChI key

IYSIGMIQNYJRNC-UHFFFAOYSA-N
9CQ

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-08

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned