Chemical Components in the PDB

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9GX : Summary

Code

9GX

One-letter code

X

Molecule name

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
OpenEye OEToolkits 2.0.6 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Formula

C19 H24 N4 O2

Formal charge

0

Molecular weight

340.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=3)=O)CC4
SMILES CACTVS 3.385 COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
Canonical SMILES CACTVS 3.385 COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3

IUPAC InChI

InChI=1S/C19H24N4O2/c1-25-17-9-5-4-8-16(17)22-10-12-23(13-11-22)19-20-15-7-3-2-6-14(15)18(24)21-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,20,21,24)

IUPAC InChI key

OQNRYQMRIGYPGK-UHFFFAOYSA-N
9GX

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned