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Summary Geometry Related PDB entries

W5E

Summary

Name:	2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
Formula:	C22 H15 N O6
Formal charge:	0
Formula weight:	389.358 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29)
InChIKey	InChI	1.06	YLJSVPRLLLDXAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4
SMILES	CACTVS	3.385	Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)O)O)C(=O)C(=O)O

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