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BioLiP

PDB CCD ID: 923
Number of entries in BioLiP: 1
Chemical formula: C27 H28 O7
InChI: InChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1
InChIKey: YPXKKOMPEGAWMY-JQOCIHOLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4ccc5c(c4)CC(O5)C(C)(C)O)O)O
CACTVS 3.370CC(C)(O)[CH]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[CH](Cc5c4)C(C)(C)O
ACDLabs 12.01O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C)C)Cc4c5
OpenEye OEToolkits 1.7.6CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3/C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C)(C)O)O)O
CACTVS 3.370CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(C)O
Name:(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one;
Aspulvinone J-CR
ZINC: ZINC000038142082
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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