BioLiP

PDB

BioLiP

PDB CCD ID:

5GK

Number of entries in BioLiP:

Chemical formula:

C23 H28 F3 N3 O

InChI:

InChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)/t18-,21+

InChIKey:

DMSJDEOGYRYVRN-RVWIWJKTSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O
CACTVS 3.385	FC(F)(F)c1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385	FC(F)(F)c1cccc(c1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4

Name:

5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one

ChEMBL:

CHEMBL4796516

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).