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BioLiP

PDB CCD ID: 1YK
Number of entries in BioLiP: 2
Chemical formula: C29 H34 O9
InChI: InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2
ACDLabs 12.01O=C4OC(c1cc(OC)c(OC)c(OC)c1)=CC=5OC3(C(O)(C2(C(=O)C=CC(C2(O)CC3)(C)C)C)CC4=5)C
OpenEye OEToolkits 1.7.6C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O
OpenEye OEToolkits 1.7.6CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)C)O)C)C
CACTVS 3.385COc1cc(cc(OC)c1OC)C2=CC3=C(C[C]4(O)[C](C)(CC[C]5(O)C(C)(C)C=CC(=O)[C]45C)O3)C(=O)O2
Name:territrem B;
(4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H, 11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione
ChEMBL: CHEMBL24686
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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