SEQ2FUN

BioLiP

PDB CCD ID: R42
Number of entries in BioLiP: 2
Chemical formula: C44 H51 N O15
InChI: InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1
InChIKey: LSUIIGXGCDUDML-WZVPYQMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)C(=C)CC(=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
CACTVS 3.385COC(=O)CC(=C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](O)C(=C1C)C2(C)C)c6ccccc6
OpenEye OEToolkits 2.0.7CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)C(=C)CC(=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
CACTVS 3.385COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6
Name:[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
ChEMBL: CHEMBL5632799
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).