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Summary Geometry Related PDB entries

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Summary

Name:	7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
Formula:	C19 H23 N3 O3 S
Formal charge:	0
Formula weight:	373.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
InChIKey	InChI	1.03	PXJBHEHFVQVDDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
SMILES	CACTVS	3.385	CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CN2CCS(=O)(=O)N=C2C(=N1)c3ccc(cc3)OC4CCCCC4

223790

数据于2024-08-14公开中

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