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Summary Geometry Related PDB entries

O88

Summary

Name:	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
Formula:	C19 H17 N O8 S2
Formal charge:	0
Formula weight:	451.47 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-[3,4-bis(oxidanyl)phenyl]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)c(O)cc1
InChI	InChI	1.03	InChI=1S/C19H17NO8S2/c21-16-7-5-14(9-18(16)23)29(25,26)13-3-1-12(2-4-13)11-20-30(27,28)15-6-8-17(22)19(24)10-15/h1-10,20-24H,11H2
InChIKey	InChI	1.03	ZBQJJGXTFOWIRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O

222415

数据于2024-07-10公开中

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