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Summary Geometry Related PDB entries

A1B1V

Summary

Name:	(R)-N-(4-amino-4'-fluoro-[1,1'-biphenyl]-3-yl)-4-(S-methylsulfonimidoyl)benzamide
Formula:	C20 H18 F N3 O2 S
Formal charge:	0
Formula weight:	383.439 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-4-[(R)-S-methanesulfonimidoyl]benzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-azanyl-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(C)(=N)c1ccc(cc1)C(=O)Nc1cc(ccc1N)c1ccc(F)cc1
InChI	InChI	1.06	InChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/t27-/m1/s1
InChIKey	InChI	1.06	JPFMYSJUFUEHBI-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S@@](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3
SMILES	CACTVS	3.385	C[S](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CS(=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(cc3)F

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