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Summary Geometry Related PDB entries

OE0

Summary

Name:	N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
Formula:	C20 H19 N O6 S
Formal charge:	0
Formula weight:	401.433 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-[[3,4-bis(oxidanyl)phenyl]methyl]phenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1
InChI	InChI	1.03	InChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2
InChIKey	InChI	1.03	WNFFMCJBFDREPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
SMILES	CACTVS	3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O

223532

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