BioLiP

PDB

BioLiP

PDB CCD ID:

YP4

Number of entries in BioLiP:

Chemical formula:

C22 H22 F3 N

InChI:

InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1

InChIKey:

VDHAWDNDOKGFTD-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385	C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7	CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385	C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
ACDLabs 12.01	FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1

Name:

N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

ChEMBL:

CHEMBL1201284

DrugBank:

DB01012

ZINC:

ZINC000001550499

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).