English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

TGI

Summary

Name:	Tiagabine
Synonyms:	(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid Gabitril
Formula:	C20 H25 N O2 S2
Formal charge:	0
Formula weight:	375.548 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccsc1C(=C\CCN1CCCC(C1)C(=O)O)\c1sccc1C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	PBJUNZJWGZTSKL-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C
SMILES	CACTVS	3.385	Cc1ccsc1C(=CCCN2CCC[CH](C2)C(O)=O)c3sccc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3c(ccs3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccsc1C(=CCCN2CCCC(C2)C(=O)O)c3c(ccs3)C

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon