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BioLiP Library

PDB CCD ID: BHW
Number of entries in BioLiP: 3
Chemical formula: C55 H59 N5 O20
InChI: InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1
InChIKey: WTIJXIZOODAMJT-DHFGXMAYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9[nH]c(C)cc9)[C@H]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C
CACTVS 3.385CO[CH]1[CH](OC(=O)c2[nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[CH]8OC(C)(C)[CH](OC)[CH](OC(=O)c9[nH]c(C)cc9)[CH]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C
OpenEye OEToolkits 2.0.6Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)Oc3ccc4c(c3C)OC(=O)C(=C4O)NC(=O)c5c[nH]c(c5C)C(=O)NC6=C(c7ccc(c(c7OC6=O)C)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O
OpenEye OEToolkits 2.0.6Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C)C)Oc3ccc4c(c3C)OC(=O)C(=C4O)NC(=O)c5c[nH]c(c5C)C(=O)NC6=C(c7ccc(c(c7OC6=O)C)OC8C(C(C(C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O)O)O
Name:Coumermycin A1
ChEMBL: CHEMBL4555272
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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