SEQ2FUN

BioLiP

PDB CCD ID: G7I
Number of entries in BioLiP: 3
Chemical formula: C31 H25 Cl2 F N4 O3
InChI: InChI=1S/C31H25Cl2FN4O3/c1-14-17(29(39)40)8-9-18-23-12-24-28(38(23)36-27(14)18)25(19-3-2-4-21(33)26(19)34)31(37(24)13-15-5-6-15)20-10-7-16(32)11-22(20)35-30(31)41/h2-4,7-11,15,24-25,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,25-,28+,31+/m0/s1
InChIKey: AMTXDBGKYPDTTA-SJVQGLCSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1nn3c2C[C@H]4[C@@H]3[C@@H]([C@]5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O
CACTVS 3.385Cc1c(ccc2c3C[CH]4[CH]([CH](c5cccc(Cl)c5F)[C]6(N4CC7CC7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O
CACTVS 3.385Cc1c(ccc2c3C[C@H]4[C@H]([C@H](c5cccc(Cl)c5F)[C@@]6(N4CC7CC7)C(=O)Nc8cc(Cl)ccc68)n3nc12)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1nn3c2CC4C3C(C5(N4CC6CC6)c7ccc(cc7NC5=O)Cl)c8cccc(c8F)Cl)C(=O)O
Name:Brigimadlin
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).