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Summary Geometry Related PDB entries

O99

Summary

Name:	3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
Formula:	C19 H17 N O7 S2
Formal charge:	0
Formula weight:	435.471 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-(3-hydroxyphenyl)sulfonylphenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
InChI	InChI	1.03	InChI=1S/C19H17NO7S2/c21-14-2-1-3-16(10-14)28(24,25)15-6-4-13(5-7-15)12-20-29(26,27)17-8-9-18(22)19(23)11-17/h1-11,20-23H,12H2
InChIKey	InChI	1.03	VUAKJQMZHVAFHX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
SMILES	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)O)O)O

223532

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