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Summary Geometry Related PDB entries

644

Summary

Name:	2,6-bis[(2-carboxyphenyl)amino]benzoic acid
Formula:	C21 H16 N2 O6
Formal charge:	0
Formula weight:	392.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-bis[(2-carboxyphenyl)amino]benzoic acid
OpenEye OEToolkits	1.7.6	2,6-bis[(2-carboxyphenyl)amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1Nc3cccc(Nc2c(C(=O)O)cccc2)c3C(=O)O
InChI	InChI	1.03	InChI=1S/C21H16N2O6/c24-19(25)12-6-1-3-8-14(12)22-16-10-5-11-17(18(16)21(28)29)23-15-9-4-2-7-13(15)20(26)27/h1-11,22-23H,(H,24,25)(H,26,27)(H,28,29)
InChIKey	InChI	1.03	KUKYCRSGSBMBMX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O)O)Nc3ccccc3C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O)O)Nc3ccccc3C(=O)O

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