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Summary Geometry Related PDB entries

O9R

Summary

Name:	4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Formula:	C25 H21 N O8 S2
Formal charge:	0
Formula weight:	527.566 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
OpenEye OEToolkits	2.0.7	2-(4-hydroxyphenyl)-~{N}-[[4-(3-hydroxyphenyl)sulfonylphenyl]methyl]-4,5-bis(oxidanyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChI	InChI	1.03	InChI=1S/C25H21NO8S2/c27-18-8-6-17(7-9-18)22-13-23(29)24(30)14-25(22)36(33,34)26-15-16-4-10-20(11-5-16)35(31,32)21-3-1-2-19(28)12-21/h1-14,26-30H,15H2
InChIKey	InChI	1.03	GAYXUPABCIZYGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(cc4)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(cc4)O)O)O)O

223532

PDB entries from 2024-08-07

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