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FURNA

PDB CCD ID: PYI
Number of entries in FURNA: 2
Chemical formula: C14 H21 N4 O7 P2
InChI: InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
InChIKey: ZHKSTKOYQKNDSJ-UHFFFAOYSA-O
SMILES: Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1;
Cc1ncc(C[n+]2cccc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1;
Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O;
O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C;
Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)OP(=O)(O)O
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM;
PYRITHIAMIN PYROPHOSPHATE
DrugBank: DB04768
ZINC: ZINC000012504503
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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