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Summary Geometry Related PDB entries

66J

Summary

Name:	(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
Formula:	C17 H17 Cl N4 O2 S2
Formal charge:	0
Formula weight:	408.925 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide
OpenEye OEToolkits	2.0.4	(5~{S})-5-[3-chloranyl-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-2,5-dimethyl-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-3-imine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c2cc(c(C1(C)CS(N(\C(=N)N1)C)(=O)=O)s2)Cl)cc(C#CC)cnc3
InChI	InChI	1.03	InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1
InChIKey	InChI	1.03	VKVMIZCLMUKTTA-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3
SMILES	CACTVS	3.385	CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)C[S](=O)(=O)N(C)C(=N)N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	[H]/N=C/1\N[C@](CS(=O)(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC#Cc1cc(cnc1)c2cc(c(s2)C3(CS(=O)(=O)N(C(=N)N3)C)C)Cl

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数据于2024-07-17公开中

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