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FURNA

PDB CCD ID: T8B
Number of entries in FURNA: 12
Chemical formula: C32 H24 O12
InChI: InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
InChIKey: GGEDVBUCHDZLTH-MOSHPQCFSA-N
SMILES: COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(/c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC;
O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c(OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C=5)CC(=O)O;
COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O)OC(=C5)C(=O)OC;
COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1;
COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
Name:Thermorubin;
{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
ChEMBL: CHEMBL2261578
ZINC: ZINC000100078574
Reference:
  • Chengxin Zhang, P. Lydia Freddolino (2023) FURNA: a database for function annotations of RNA structures, bioRxiv 2023.12.19.572314.

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