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BioLiP

PDB CCD ID: 5GK
Number of entries in BioLiP: 5
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:
SoftwareSMILES
ACDLabs 12.01C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O
CACTVS 3.385FC(F)(F)c1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)C2CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4
CACTVS 3.385FC(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, Peter L 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).

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