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Summary Geometry Related PDB entries

0ND

Summary

Name:	[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:	C8 H9 B Cl N5 O4 S
Formal charge:	0
Formula weight:	317.517 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
OpenEye OEToolkits	1.7.6	[[2-chloranyl-4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O
InChI	InChI	1.03	InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15)
InChIKey	InChI	1.03	NTFXGXIWMYOTKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2
SMILES	CACTVS	3.370	OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O
SMILES	OpenEye OEToolkits	1.7.6	B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O

223532

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