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Summary Geometry Related PDB entries

9JA

Summary

Name:	(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
Formula:	C17 H18 B F3 N3 O6 S
Formal charge:	0
Formula weight:	460.213 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+
InChIKey	InChI	1.03	MTDIXAKABVYTBV-AUEPDCJTSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2[B]1(O)O
SMILES	CACTVS	3.385	CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3/C=N/O)C(F)(F)F)(O)O
SMILES	OpenEye OEToolkits	2.0.6	B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3C=NO)C(F)(F)F)(O)O

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