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Summary Geometry Related PDB entries

CU4

Summary

Name:	1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
Formula:	C24 H17 F N4 O3 S
Formal charge:	0
Formula weight:	460.48 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.6	1-(4-cyanophenyl)-~{N}-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
InChI	InChI	1.03	InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)
InChIKey	InChI	1.03	ZUWUBCCXJATTTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F

226707

數據於2024-10-30公開中

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