BioLiP

PDB

BioLiP

PDB CCD ID:

BWE

Number of entries in BioLiP:

Chemical formula:

C24 H22 F N3 O5 S2

InChI:

InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1

InChIKey:

YOJMBDUWFJVSKK-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C
CACTVS 3.385	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N

Name:

(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

ChEMBL:

CHEMBL4868619

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).