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Summary Geometry Related PDB entries

A1BC8

Summary

Name:	(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione
Formula:	C12 H12 N4 O3 S
Formal charge:	0
Formula weight:	292.314 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S)-3-[(4M)-4-(4-methoxythiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione
OpenEye OEToolkits	3.1.0.0	(3~{S})-3-[4-(4-methoxythiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cscc1c1nnn(c1)C1CCC(=O)NC1=O
InChI	InChI	1.06	InChI=1S/C12H12N4O3S/c1-19-10-6-20-5-7(10)8-4-16(15-14-8)9-2-3-11(17)13-12(9)18/h4-6,9H,2-3H2,1H3,(H,13,17,18)/t9-/m0/s1
InChIKey	InChI	1.06	SKUSCUALKIOIST-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O
SMILES	CACTVS	3.385	COc1cscc1c2cn(nn2)[CH]3CCC(=O)NC3=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cscc1c2cn(nn2)[C@H]3CCC(=O)NC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cscc1c2cn(nn2)C3CCC(=O)NC3=O

248942

PDB entries from 2026-02-11

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