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BioLiP

PDB CCD ID: 2TE
Number of entries in BioLiP: 2
Chemical formula: C24 H25 F3 N4 O3 S
InChI: InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1
InChIKey: DWZSLEBNXFXVGP-NZQKXSOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
CACTVS 3.370CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3
OpenEye OEToolkits 1.7.6CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
CACTVS 3.370CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
Name:(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
ZINC: ZINC000146003331
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).
  • 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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