Chemical Components in the PDB

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Q4A : Summary

Code

Q4A

One-letter code

X

Molecule name

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
OpenEye OEToolkits 1.5.0 6,7-dimethoxy-2-[(4R)-4-methyl-1,4-diazepan-1-yl]-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine

Formula

C28 H38 N6 O2

Formal charge

0

Molecular weight

490.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
SMILES CACTVS 3.341 COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
SMILES OpenEye OEToolkits 1.5.0 CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC
Canonical SMILES CACTVS 3.341 COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC

IUPAC InChI

InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)

IUPAC InChI key

OSXFATOLZGZLSK-UHFFFAOYSA-N
Q4A

wwPDB Information

Atom count

74 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned