SEQ2FUN

BioLiP

PDB CCD ID: 8SC
Number of entries in BioLiP: 1
Chemical formula: C20 H23 F N10 O10 P2
InChI: InChI=1S/C20H23FN10O10P2/c21-11-15-10(39-20(11)31-7-29-13-17(23)25-5-27-19(13)31)3-38-42(32,33)40-14-8(1-36-9(14)2-37-43(34,35)41-15)30-6-28-12-16(22)24-4-26-18(12)30/h4-11,14-15,20H,1-3H2,(H,32,33)(H,34,35)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,11-,14+,15-,20-/m1/s1
InChIKey: AGXHTOKVTXUJHH-HZQZQDQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@H]4[C@H]3OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)F)OP(=O)(OC4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3CO[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]34)n6cnc7c(N)ncnc67
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3CO[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]34)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3COC4C3OP(=O)(OCC5C(C(C(O5)n6cnc7c6ncnc7N)F)OP(=O)(OC4)O)O)N
Name:3'3'-c-(2'F,2'dA-isonucA)MP;
9-[(1R,6R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-9-yl]purin-6-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).