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Summary Geometry Related PDB entries

T5R

Summary

Name:	6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
Formula:	C23 H18 F3 N O4 S
Formal charge:	0
Formula weight:	461.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2
InChIKey	InChI	1.06	JAWDWPMQSRZCPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
SMILES	CACTVS	3.385	OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F

223532

PDB entries from 2024-08-07

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