SEQ2FUN

BioLiP

PDB CCD ID: U47
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F4 N5 O4 S
InChI: InChI=1S/C18H21F4N5O4S/c1-2-32(28,29)27-6-5-26(15(10-27)12-30-11-14-8-23-25-24-14)9-13-3-4-17(16(19)7-13)31-18(20,21)22/h2-4,7-8,15H,1,5-6,9-12H2,(H,23,24,25)/t15-/m1/s1
InChIKey: FWYJSNSBSOKARB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(CN2CCN(C[CH]2COCc3c[nH]nn3)[S](=O)(=O)C=C)ccc1OC(F)(F)F
OpenEye OEToolkits 2.0.7C=CS(=O)(=O)N1CCN(C(C1)COCc2c[nH]nn2)Cc3ccc(c(c3)F)OC(F)(F)F
CACTVS 3.385Fc1cc(CN2CCN(C[C@@H]2COCc3c[nH]nn3)[S](=O)(=O)C=C)ccc1OC(F)(F)F
OpenEye OEToolkits 2.0.7C=CS(=O)(=O)N1CCN([C@H](C1)COCc2c[nH]nn2)Cc3ccc(c(c3)F)OC(F)(F)F
ACDLabs 12.01c3(F)cc(CN2C(COCc1cnnn1)CN(CC2)S(\C=C)(=O)=O)ccc3OC(F)(F)F
Name:(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(1H-1,2,3-triazol-4-yl)methoxy]methyl}piperazine
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).