Chemical Components in the PDB

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GQC : Summary

Code

GQC

One-letter code

X

Molecule name

1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

Formula

C22 H29 Br N3

Formal charge

1

Molecular weight

415.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br

IUPAC InChI

InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-

IUPAC InChI key

GPGOZHVXQXMXPF-XGAFWQRZSA-O
GQC

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-17

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned