BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1V

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N3 O2 S

InChI:

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:

JPFMYSJUFUEHBI-HHHXNRCGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S@@](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3
ACDLabs 14.52	O=S(C)(=N)c1ccc(cc1)C(=O)Nc1cc(ccc1N)c1ccc(F)cc1
OpenEye OEToolkits 3.1.0.0	CS(=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(cc3)F
CACTVS 3.385	C[S](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3

Name:

(R)-N-(4-amino-4'-fluoro-[1,1'-biphenyl]-3-yl)-4-(S-methylsulfonimidoyl)benzamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).