SEQ2FUN

BioLiP

PDB CCD ID: A1H5L
Number of entries in BioLiP: 2
Chemical formula: C46 H53 F3 N6 O14
InChI: InChI=1S/C46H53F3N6O14/c47-46(48,49)69-34-14-8-31(9-15-34)53-45(62)52-30-6-12-33(13-7-30)68-32-10-4-29(5-11-32)41(58)51-19-21-64-23-25-66-27-26-65-24-22-63-20-18-50-39(57)28-67-37-3-1-2-35-40(37)44(61)55(43(35)60)36-16-17-38(56)54-42(36)59/h1-5,8-11,14-15,30,33,36H,6-7,12-13,16-28H2,(H,50,57)(H,51,58)(H2,52,53,62)(H,54,56,59)/t30-,33-,36?
InChIKey: STGMSTZSBJPAMZ-YRLQYNNYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOCCNC(=O)c3ccc(cc3)OC4CCC(CC4)NC(=O)Nc5ccc(cc5)OC(F)(F)F)C(=O)N(C2=O)C6CCC(=O)NC6=O
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)N[CH]2CC[CH](CC2)Oc3ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)N[C@H]2CC[C@@H](CC2)Oc3ccc(cc3)C(=O)NCCOCCOCCOCCOCCNC(=O)COc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)cc1
Name:~{N}-[2-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide
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).