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BioLiP

PDB CCD ID: 6O1
Number of entries in BioLiP: 2
Chemical formula: C70 H97 Cl2 N O38
InChI: InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29?,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58?,59-,60-,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1
InChIKey: UPADRKHAIMTUCC-PPTKMMIPSA-N
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C@@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(C)[C@@H]8O)[C@H]7O;
Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@@](C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)O)O;
COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[CH](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[CH]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[CH]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O%10)O[C]9(C)[CH]8O)[CH]7O;
Cc1cc(cc(c1C(=O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C(C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9(C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)O)O;
C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl)Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC)C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC)C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC(C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC)O)O)OC(C%11O%12)C)O)C)OC%13C)O)C
Name:Evernimicin
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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