BioLiP

PDB

BioLiP

PDB CCD ID:

LT3

Number of entries in BioLiP:

Chemical formula:

C12 H12 F3 N

InChI:

InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1

InChIKey:

HHIJEPNAHYLKPE-RNSXUZJQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)C(F)(F)F)C3CCC2C3N
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)C(F)(F)F)[C@H]3CC[C@@H]2[C@@H]3N
CACTVS 3.341	N[CH]1[CH]2CC[CH]1c3c2cccc3C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cccc2c1C3CCC2C3N

Name:

(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

ZINC:

ZINC000026290186

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).