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Summary Geometry Related PDB entries

V2O

Summary

Name:	5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
Formula:	C17 H19 F N2 O6 S
Formal charge:	0
Formula weight:	398.406 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
OpenEye OEToolkits	2.0.7	5-[1-fluoranyl-7-(3-methyl-3-oxidanyl-butoxy)-3-oxidanyl-naphthalen-2-yl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S(=O)(=O)N1
InChI	InChI	1.06	InChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22)
InChIKey	InChI	1.06	KJYRSQLWJMEJNM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1
SMILES	CACTVS	3.385	CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O

222415

數據於2024-07-10公開中

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