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BioLiP

PDB CCD ID: DC3
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N
CACTVS 3.370Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2
CACTVS 3.370Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2
OpenEye OEToolkits 1.7.6Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)N
ACDLabs 12.01Fc1cc(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, 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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