Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

552 : Summary

Code

552

One-letter code

X

Molecule name

(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
OpenEye OEToolkits 1.5.0 (6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-pyrrolidin-1-ylcarbonyl-6H-pyrrolo[5,1-f]pyrazin-4-one

Formula

C19 H17 Cl F N3 O3

Formal charge

0

Molecular weight

389.808 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4
SMILES CACTVS 3.341 Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4CCCC4)Cl)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1COC2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F
Canonical SMILES CACTVS 3.341 Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F

IUPAC InChI

InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1

IUPAC InChI key

HPAFVLDARQIHPU-HNNXBMFYSA-N
552

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned