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Summary Geometry Related PDB entries

JBL

Summary

Name:	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Formula:	C21 H15 N3 O4
Formal charge:	0
Formula weight:	373.362 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
InChIKey	InChI	1.03	BOFQWVMAQOTZIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O

225158

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