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Summary Geometry Related PDB entries

A1AKO

Summary

Name:	(4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide
Formula:	C25 H21 Cl F3 N5 O2 S
Formal charge:	0
Formula weight:	547.98 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide
OpenEye OEToolkits	2.0.7	(4~{S})-5-(4-chlorophenyl)-~{N}'-ethanimidoyl-4-phenyl-~{N}-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N/C(=N/C(C)=N)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C25H21ClF3N5O2S/c1-16(30)31-24(33-37(35,36)21-13-9-19(10-14-21)25(27,28)29)34-15-22(17-5-3-2-4-6-17)23(32-34)18-7-11-20(26)12-8-18/h2-14,22H,15H2,1H3,(H2,30,31,33)/t22-/m1/s1
InChIKey	InChI	1.06	NLXIJZHFEOSWPU-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3)C(=N2)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\C)/N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4

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