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Summary Geometry Related PDB entries

5Y6

Summary

Name:	8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Formula:	C20 H21 Cl N4 O4 S
Formal charge:	0
Formula weight:	448.923 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
InChIKey	InChI	1.03	ZNMSRFYDOSAZLZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
SMILES	CACTVS	3.385	CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC4)CNC(=O)O5)Cl
SMILES	OpenEye OEToolkits	2.0.4	CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC4)CNC(=O)O5)Cl

222926

건을2024-07-24부터공개중

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