SEQ2FUN

BioLiP

PDB CCD ID: A1ELK
Number of entries in BioLiP: 1
Chemical formula: C28 H25 Cl2 F N4 O4
InChI: InChI=1S/C28H25Cl2FN4O4/c29-21-2-1-3-22(30)24(21)25-20(26(38-33-25)14-4-5-14)13-37-18-10-15-6-7-16(11-18)35(15)17-8-9-19(23(31)12-17)27-32-28(36)39-34-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,32,34,36)/t15-,16+,18+
InChIKey: CEEANZUSISGCJL-VQFNDLOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C[C@H]5CC[C@@H](C4)N5c6ccc(c(c6)F)C7=NOC(=O)N7)Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5CCC(C4)N5c6ccc(c(c6)F)C7=NOC(=O)N7)Cl
CACTVS 3.385Fc1cc(ccc1C2=NOC(=O)N2)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
CACTVS 3.385Fc1cc(ccc1C2=NOC(=O)N2)N3[C@H]4CC[C@@H]3C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
Name:Linafexor
DrugBank: DB18031
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).