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BioLiP

PDB CCD ID: 2TF
Number of entries in BioLiP: 2
Chemical formula: C21 H23 F3 N4 O4 S
InChI: InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1
InChIKey: HZYIALCWDCIMRP-FXAWDEMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N
ACDLabs 12.01O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3
OpenEye OEToolkits 1.7.6CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N
CACTVS 3.385CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
CACTVS 3.385CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
Name:(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
ChEMBL: CHEMBL3237980
ZINC: ZINC000098208269

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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