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Summary Geometry Related PDB entries

V04

Summary

Name:	4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
Formula:	C16 H14 F I N4 O3
Formal charge:	0
Formula weight:	456.21 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
OpenEye OEToolkits	1.7.6	4-[(2-fluoranyl-4-iodanyl-phenyl)amino]-N-(2-hydroxyethyloxy)-1H-indazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO
InChI	InChI	1.03	InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
InChIKey	InChI	1.03	YMRXJLXWVAGVBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F
SMILES	CACTVS	3.370	OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO

225946

数据于2024-10-09公开中

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