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Summary Geometry Related PDB entries

SD8

Summary

Name:	2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
Synonyms:	SDZ 880-061
Formula:	C18 H20 N4 O2 S2
Formal charge:	0
Formula weight:	388.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
OpenEye OEToolkits	1.5.0	ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
SMILES	CACTVS	3.341	CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
InChI	InChI	1.03	InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3
InChIKey	InChI	1.03	AQJQFCRTSWIUCY-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

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