Chemical Components in the PDB

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AXE : Summary

Code

AXE

One-letter code

X

Molecule name

6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine

Formula

C22 H21 N3 O2

Formal charge

0

Molecular weight

359.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3)OC)OC

IUPAC InChI

InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1

IUPAC InChI key

YREPTYNUQVYXCF-CQSZACIVSA-N
AXE

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-29

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned