BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKL

Number of entries in BioLiP:

Chemical formula:

C23 H25 F3 N2 O S

InChI:

InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-

InChIKey:

NJMYODHXAKYRHW-DVZOWYKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)/C(=C/CCN3CCN(CC3)CCO)/c4cc(ccc4S2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)C(F)(F)F
CACTVS 3.385	OCCN1CCN(CCC=C2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
CACTVS 3.385	OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc/24)C(F)(F)F)CC1

Name:

Flupentixol

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).