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BioLiP Library

PDB CCD ID: C79
Number of entries in BioLiP: 0
Chemical formula: C23 H23 F3 N6 O S
InChI: InChI=1S/C23H23F3N6OS/c1-2-16-17(11-27)21(32-9-7-15(29)8-10-32)31-22(18(16)12-28)34-19(20(30)33)13-3-5-14(6-4-13)23(24,25)26/h3-6,15,19H,2,7-10,29H2,1H3,(H2,30,33)/t19-/m1/s1
InChIKey: HCPBFQRBYJPHKZ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
CACTVS 3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
ACDLabs 12.01FC(F)(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)C(N)=O
CACTVS 3.385CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
Name:(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
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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