BioLiP

PDB

BioLiP

PDB CCD ID:

MLJ

Number of entries in BioLiP:

Chemical formula:

C21 H21 F3 N2 O3

InChI:

InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1

InChIKey:

SGNRHEDBLPGDDC-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F
CACTVS 3.385	FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23
OpenEye OEToolkits 2.0.5	c1ccc2c(c1)CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F
CACTVS 3.385	FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23

Name:

~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

ChEMBL:

CHEMBL3184132

ZINC:

ZINC000169340548

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).