BioLiP

PDB

BioLiP

PDB CCD ID:

VUM

Number of entries in BioLiP:

Chemical formula:

C23 H28 F3 N3 O2

InChI:

InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-

InChIKey:

HGNRFWCPFKHVCH-AQYVVDRMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C]1(CC[CH](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(F)(F)F)C2(CCC(CC2)N3CCN(CC3)CC4=CNC(=O)C=C4)O
ACDLabs 12.01	C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
CACTVS 3.385	O[C@]1(CC[C@@H](CC1)N2CCN(CC2)CC3=CNC(=O)C=C3)c4cccc(c4)C(F)(F)F

Name:

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

ChEMBL:

CHEMBL4777551

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).