SEQ2FUN

BioLiP

PDB CCD ID: A1JH6
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F6 N O2
InChI: InChI=1S/C24H21F6NO2/c1-10-16(22(32)33)4-5-17-18-11-2-3-12(6-11)19(18)21(31-20(10)17)13-7-14(23(25,26)27)9-15(8-13)24(28,29)30/h4-5,7-9,11-12,18-19,21,31H,2-3,6H2,1H3,(H,32,33)/t11-,12+,18-,19-,21+/m0/s1
InChIKey: ZDLBBVTYBSLWNB-PSPNCCEFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c2N[C@@H]([C@H]3[C@@H]4CC[C@@H](C4)[C@H]3c2ccc1C(O)=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1NC(C3C2C4CCC3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(=O)O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1N[C@@H]([C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(=O)O
CACTVS 3.385Cc1c2N[CH]([CH]3[CH]4CC[CH](C4)[CH]3c2ccc1C(O)=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
Name:FN558
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).