SEQ2FUN

BioLiP

PDB CCD ID: JQV
Number of entries in BioLiP: 1
Chemical formula: C52 H76 N4 O17 S
InChI: InChI=1S/C52H76N4O17S/c1-29(16-17-42(73-52(62)45(66-11)27-63-8)33(5)48(71-34(6)58)30(2)18-19-56(7)28-57)43(65-10)23-44-32(4)41(64-9)14-13-15-46-53-38(25-68-46)50-55-39(26-70-50)51-54-37(24-69-51)49(67-12)31(3)40(60)22-36(74)20-35(59)21-47(61)72-44/h13,15,18-19,24-26,28-33,35-36,41-45,48-49,59,74H,14,16-17,20-23,27H2,1-12H3/b15-13+,19-18+/t29-,30+,31-,32+,33-,35-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1
InChIKey: ISNVVRLBNLYOMT-LPKPTKPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)S)C)OC)OC
OpenEye OEToolkits 1.7.6C[C@@H]1[C@H](C/C=C/c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C)OC)OC
CACTVS 3.385COC[C@@H](OC)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
CACTVS 3.385COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[CH]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[CH](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O
ACDLabs 12.01n2c3c1nc(co1)C(C(C(CC(CC(CC(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C(CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O)C)C)OC(C)=O)C)OC)O)S)=O)C)OC
Name:Mycalolide B;
MycB;
Myc;
Myb
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).