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Summary Geometry Related PDB entries

7M7

Summary

Name:	4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
Formula:	C24 H17 Br O5 S
Formal charge:	0
Formula weight:	497.358 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-bromophenyl 1~4~,3~4~-dihydroxy[1~1~,2~1~:2~2~,3~1~-terphenyl]-2~4~-sulfonate
OpenEye OEToolkits	2.0.6	(4-bromophenyl) 3,4-bis(4-hydroxyphenyl)benzenesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)c3cc(S(=O)(=O)Oc2ccc(cc2)Br)ccc3c4ccc(cc4)O
InChI	InChI	1.03	InChI=1S/C24H17BrO5S/c25-18-5-11-21(12-6-18)30-31(28,29)22-13-14-23(16-1-7-19(26)8-2-16)24(15-22)17-3-9-20(27)10-4-17/h1-15,26-27H
InChIKey	InChI	1.03	TXLBJIUVIDPKOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2ccc(cc2c3ccc(cc3)O)S(=O)(=O)Oc4ccc(cc4)Br)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2ccc(cc2c3ccc(cc3)O)S(=O)(=O)Oc4ccc(cc4)Br)O

219140

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