Chemical Components in the PDB

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JQX : Summary

Code

JQX

One-letter code

X

Molecule name

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone

Formula

C22 H24 Br Cl N2 O2

Formal charge

0

Molecular weight

463.795 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1

IUPAC InChI key

BKTASVDLNMGMFP-FUHWJXTLSA-N
JQX

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-07

Last modified at

2022-09-16

Status

Released

Obsoleted

Not Assigned