Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9HJ : Summary

Code

9HJ

One-letter code

X

Molecule name

6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
OpenEye OEToolkits 2.0.6 6,7-dimethoxy-~{N}2-methyl-~{N}4-(1-methylpiperidin-4-yl)-~{N}2-propyl-quinazoline-2,4-diamine

Formula

C20 H31 N5 O2

Formal charge

0

Molecular weight

373.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
SMILES CACTVS 3.385 CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
SMILES OpenEye OEToolkits 2.0.6 CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
Canonical SMILES CACTVS 3.385 CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC

IUPAC InChI

InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)

IUPAC InChI key

RCWUUMJJJVFQSV-UHFFFAOYSA-N
9HJ

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-12

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned