BioLiP

PDB

BioLiP

PDB CCD ID:

S88

Number of entries in BioLiP:

Chemical formula:

C25 H27 F N2 O

InChI:

InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1

InChIKey:

XJTWGMHOQKGBDO-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
CACTVS 3.385	C[CH](N1CC[CH](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
CACTVS 3.385	C[C@@H](N1CC[C@H](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
ACDLabs 12.01	Fc1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
OpenEye OEToolkits 1.9.2	C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F

Name:

N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

ChEMBL:

CHEMBL3233815

ZINC:

ZINC000098209392

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).