SEQ2FUN

BioLiP

PDB CCD ID: A1EJ6
Number of entries in BioLiP: 5
Chemical formula: C39 H44 Cl N3 O6
InChI: InChI=1S/C39H44ClN3O6/c1-28-32(8-4-10-36(28)31-7-3-9-35(20-31)47-18-17-46-16-14-43-13-11-34(45)25-43)27-49-39-22-38(33(21-37(39)40)24-42-12-15-44)48-26-30-6-2-5-29(19-30)23-41/h2-10,19-22,34,42,44-45H,11-18,24-27H2,1H3/t34-/m1/s1
InChIKey: NXKSKHKWKCOEGY-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)cccc1c4cccc(OCCOCCN5CC[CH](O)C5)c4
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cccc(c2)OCCOCCN3CC[C@H](C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N
CACTVS 3.385Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2Cl)cccc1c4cccc(OCCOCCN5CC[C@@H](O)C5)c4
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cccc(c2)OCCOCCN3CCC(C3)O)COc4cc(c(cc4Cl)CNCCO)OCc5cccc(c5)C#N
Name:3-[[4-chloranyl-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[3-[2-[2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethoxy]ethoxy]phenyl]phenyl]methoxy]phenoxy]methyl]benzenecarbonitrile
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).