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BioLiP

PDB CCD ID: 9TP
Number of entries in BioLiP: 3
Chemical formula: C32 H32 O13 S
InChI: InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)OC6C(C(C7C(O6)COC(O7)c8cccs8)O)O)OCO4
CACTVS 3.385COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4O)c6sccc6)c7cc8OCOc8cc27
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)c8cccs8)O)O)OCO4
ACDLabs 12.01O=C1OCC8C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3cc4C8OC6OC5COC(OC5C(O)C6O)c7sccc7
Name:(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside;
Teniposide
ChEMBL: CHEMBL452231
DrugBank: DB00444
ZINC: ZINC000004099009
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).
  • 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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