BioLiP

PDB

BioLiP

PDB CCD ID:

G7Q

Number of entries in BioLiP:

Chemical formula:

C18 H26 F2 N4 O2 S

InChI:

InChI=1S/C18H26F2N4O2S/c1-12(25)14-11-27-17(22-14)23-16(26)15-10-21-7-9-24(15)8-4-13-2-5-18(19,20)6-3-13/h11,13,15,21H,2-10H2,1H3,(H,22,23,26)/t15-/m1/s1

InChIKey:

XAAULFWATXYIOV-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1csc(n1)NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F
CACTVS 3.385	CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)n1
CACTVS 3.385	CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)n1
OpenEye OEToolkits 2.0.6	CC(=O)c1csc(n1)NC(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F

Name:

(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

ChEMBL:

CHEMBL4633281

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).