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Summary Geometry Related PDB entries

OAT

Summary

Name:	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
Formula:	C25 H21 N O10 S2
Formal charge:	0
Formula weight:	559.565 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[3,4-bis(oxidanyl)phenyl]-~{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)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1
InChI	InChI	1.03	InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2
InChIKey	InChI	1.03	IMBHNAVYXWHQLJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES	CACTVS	3.385	Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O

223532

数据于2024-08-07公开中

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