BioLiP

PDB

BioLiP

PDB CCD ID:

R1J

Number of entries in BioLiP:

Chemical formula:

C18 H20 F4 N2 O4 S

InChI:

InChI=1S/C18H20F4N2O4S/c1-3-9-27-13-15-12-24(29(25,26)4-2)8-7-23(15)11-14-5-6-17(16(19)10-14)28-18(20,21)22/h1,4-6,10,15H,2,7-9,11-13H2/t15-/m1/s1

InChIKey:

NQCGTCQEDROBSF-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(F)c(ccc(c1)CN2CCN(CC2COCC#C)S(/C=C)(=O)=O)OC(F)(F)F
CACTVS 3.385	Fc1cc(CN2CCN(C[CH]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F
CACTVS 3.385	Fc1cc(CN2CCN(C[C@@H]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F
OpenEye OEToolkits 2.0.7	C=CS(=O)(=O)N1CCN([C@H](C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F
OpenEye OEToolkits 2.0.7	C=CS(=O)(=O)N1CCN(C(C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F

Name:

(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine

ZINC:

ZINC000618020225

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).