BioLiP

PDB

BioLiP

PDB CCD ID:

D5C

Number of entries in BioLiP:

Chemical formula:

C24 H20 F6 N2 O

InChI:

InChI=1S/C24H20F6N2O/c25-20-13-22(27)21(26)12-17(20)11-19(31)8-9-32-23(33)15-6-4-14(5-7-15)16-2-1-3-18(10-16)24(28,29)30/h1-7,10,12-13,19H,8-9,11,31H2,(H,32,33)/t19-/m0/s1

InChIKey:

UPWUIPKOGKXOGK-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N
CACTVS 3.370	N[CH](CCNC(=O)c1ccc(cc1)c2cccc(c2)C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N
ACDLabs 12.01	Fc1cc(c(F)cc1F)CC(N)CCNC(=O)c3ccc(c2cccc(c2)C(F)(F)F)cc3

Name:

N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(trifluoromethyl)biphenyl-4-carboxamide

ZINC:

ZINC000095920704

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).