Chemical Components in the PDB

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TGI : Summary

Code

TGI

One-letter code

X

Molecule name

Tiagabine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R})-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

Formula

C20 H25 N O2 S2

Formal charge

0

Molecular weight

375.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O)\c1sccc1C
SMILES CACTVS 3.385 Cc1ccsc1C(=CCCN2CCC[CH](C2)C(O)=O)c3sccc3C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C
Canonical SMILES CACTVS 3.385 Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3c(ccs3)C

IUPAC InChI

InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

IUPAC InChI key

PBJUNZJWGZTSKL-MRXNPFEDSA-N
TGI

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-20

Last modified at

2022-06-03

Status

Released

Obsoleted

Not Assigned