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BioLiP Library

PDB CCD ID: YP4
Number of entries in BioLiP: 12
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
ACDLabs 12.01FC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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