BioLiP

PDB

BioLiP

PDB CCD ID:

NUX

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl2 F2 N2 O3 S

InChI:

InChI=1S/C24H26Cl2F2N2O3S/c1-4-24(27,28)22(31)14-34(33)21-9-8-17(12-20(21)26)23(32)30-11-10-29(15(2)16(30)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16-,34+/m0/s1

InChIKey:

WYHRZGBTLDYJGW-GLVLYPABSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(F)(F)C(=O)C[S](=O)c1ccc(cc1Cl)C(=O)N2CCN([CH](C)[CH]2C)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	CCC(C(=O)CS(=O)c1ccc(cc1Cl)C(=O)N2CCN(C(C2C)C)c3cccc(c3)Cl)(F)F
CACTVS 3.385	CCC(F)(F)C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@@H](C)[C@@H]2C)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	CCC(C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@H]([C@@H]2C)C)c3cccc(c3)Cl)(F)F

Name:

1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one;
1-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl-3,3-bis(fluoranyl)pentan-2-one

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).