Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9G3 : Summary

Code

9G3

One-letter code

X

Molecule name

7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.6 7-chloranyl-6-fluoranyl-3-[2-oxidanylidene-3-[(2~{S})-piperidin-2-yl]propyl]quinazolin-4-one

Formula

C16 H17 Cl F N3 O2

Formal charge

0

Molecular weight

337.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
SMILES CACTVS 3.385 Fc1cc2C(=O)N(CC(=O)C[CH]3CCCCN3)C=Nc2cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)CC3CCCCN3
Canonical SMILES CACTVS 3.385 Fc1cc2C(=O)N(CC(=O)C[C@@H]3CCCCN3)C=Nc2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)C[C@@H]3CCCCN3

IUPAC InChI

InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1

IUPAC InChI key

LZMOBHASNVDDQN-JTQLQIEISA-N
9G3

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-13

Last modified at

2019-05-24

Status

Released

Obsoleted

Not Assigned