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FURNA

PDB CCD ID: VKI
Number of entries in FURNA: 1
Chemical formula: C45 H55 N6 O7 S2
InChI: InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1
InChIKey: WHIFPTXUSZXQNM-UHFFFAOYSA-O
SMILES: COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=O)NC67)\c3c2;
COc1ccc(cc1)c2ccc3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2;
CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7)OC;
CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC;
O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1
Name:3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
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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