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BioLiP

PDB CCD ID: EPB
Number of entries in BioLiP: 3
Chemical formula: C27 H41 N O6 S
InChI: InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nc(cs1)C=C(C)C2CC3C(O3)(CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C)C
CACTVS 3.341C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c3csc(C)n3
OpenEye OEToolkits 1.5.0Cc1nc(cs1)\C=C(/C)\[C@@H]2C[C@H]3[C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)C
ACDLabs 10.04O=C1C(C)C(O)C(C)CCCC3(OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
CACTVS 3.341C[CH]1CCC[C]2(C)O[CH]2C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
Name:7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE;
EPOTHILONE B
ChEMBL: CHEMBL94657
DrugBank: DB03010
ZINC: ZINC000003951737
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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