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FURNA


    View A1A1L at the PDB and FURNA database

PDB CCD ID: A1A1L
Number of entries in FURNA: 2
Chemical formula: C26 H43 F N2 O6 S
InChI: InChI=1S/C26H43FN2O6S/c1-13(2)9-15-7-8-34-23-16(10-15)11-28-19(23)25(33)29-18-14(3)5-4-6-17(27)12-36-26-22(32)20(30)21(31)24(18)35-26/h4-5,13-24,26,28,30-32H,6-12H2,1-3H3,(H,29,33)/b5-4-/t14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,26-/m1/s1
InChIKey: GLEYKIFUQKWPHN-JPYIKDSJSA-N
SMILES: CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CC[CH](F)CS[CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1;
CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCC(F)CC=CC1C)C(O)C(O)C2O;
CC1C=CCC(CSC2C(C(C(C(C1NC(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O)F;
C[C@@H]1/C=C\C[C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)O)O)O)F;
CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1
Name:(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
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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