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Summary Geometry Related PDB entries

O9I

Summary

Name:	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:	C25 H21 N O9 S2
Formal charge:	0
Formula weight:	543.566 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]methyl]-2-(4-hydroxyphenyl)-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)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChI	InChI	1.03	InChI=1S/C25H21NO9S2/c27-17-5-3-16(4-6-17)20-12-23(30)24(31)13-25(20)37(34,35)26-14-15-1-7-18(8-2-15)36(32,33)19-9-10-21(28)22(29)11-19/h1-13,26-31H,14H2
InChIKey	InChI	1.03	HSSFPFXEQQQRPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O

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PDB entries from 2024-08-07

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