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Summary Geometry Related PDB entries

26J

Summary

Name:	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
Formula:	C20 H25 F3 N4 O2 S
Formal charge:	0
Formula weight:	442.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
OpenEye OEToolkits	1.7.6	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(oxidanylamino)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChI	InChI	1.03	InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
InChIKey	InChI	1.03	XXSIMQFFRSHXQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
SMILES	CACTVS	3.385	ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F

223166

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