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BioLiP

PDB CCD ID: KDW
Number of entries in BioLiP: 2
Chemical formula: C54 H58 N8 O6
InChI: InChI=1S/C54H58N8O6/c1-35-17-47(29-57-13-15-61-39(5)63)53(65-31-43-19-41(23-55)25-59-27-43)21-51(35)67-33-45-9-7-11-49(37(45)3)50-12-8-10-46(38(50)4)34-68-52-22-54(66-32-44-20-42(24-56)26-60-28-44)48(18-36(52)2)30-58-14-16-62-40(6)64/h7-12,17-22,25-28,57-58H,13-16,29-34H2,1-6H3,(H,61,63)(H,62,64)
InChIKey: RNCINFJGGSQEHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C
CACTVS 3.385CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N
Name:~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide
ChEMBL: CHEMBL4575618
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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