BioLiP

PDB

BioLiP

PDB CCD ID:

DC3

Number of entries in BioLiP:

Chemical formula:

C19 H19 F3 N4

InChI:

InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1

InChIKey:

BNUZDHPPDRXKCH-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N
CACTVS 3.370	Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2
CACTVS 3.370	Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)N
ACDLabs 12.01	Fc1cc(c(F)cc1F)CC(N)CCn2nnc(c2)c3cccc(c3)C

Name:

(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine

ZINC:

ZINC000095921154

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).