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Summary Geometry Related PDB entries

O7X

Summary

Name:	(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[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	(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
OpenEye OEToolkits	2.0.7	2-[3,4-bis(oxidanyl)phenyl]-~{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)c(O)c1
InChI	InChI	1.03	InChI=1S/C25H21NO9S2/c27-17-2-1-3-19(11-17)36(32,33)18-7-4-15(5-8-18)14-26-37(34,35)25-13-24(31)23(30)12-20(25)16-6-9-21(28)22(29)10-16/h1-13,26-31H,14H2
InChIKey	InChI	1.03	OWFVZEKCACEGQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2
SMILES	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O

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数据于2024-07-10公开中

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