Chemical Components in the PDB

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9HG : Summary

Code

9HG

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H33 N5 O2

Formal charge

0

Molecular weight

399.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
SMILES CACTVS 3.385 COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC

IUPAC InChI

InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)

IUPAC InChI key

YBQHFHPOKHPBRB-UHFFFAOYSA-N
9HG

wwPDB Information

Atom count

62 (29 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