SEQ2FUN

BioLiP

PDB CCD ID: A1EO4
Number of entries in BioLiP: 14
Chemical formula: C28 H32 N7 O15 P2
InChI: InChI=1S/C28H31N7O15P2/c1-12-4-5-34(8-14(12)13-2-3-15-17(6-13)49-28(40)32-15)26-23(38)21(36)18(47-26)9-45-51(41,42)50-52(43,44)46-10-19-22(37)24(39)27(48-19)35-11-30-20-16(35)7-31-33-25(20)29/h2-8,11,18-19,21-24,26-27,36-39H,9-10H2,1H3,(H4-,29,32,33,40,41,42,43,44)/p+1/t18-,19+,21-,22+,23-,24+,26-,27+/m1/s1
InChIKey: GTUDWLPAEYWLMM-SVANQVPXSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc[n+](cc1c2ccc3c(c2)OC(=O)N3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6cnnc7N)O)O)O)O
CACTVS 3.385Cc1cc[n+](cc1c2ccc3NC(=O)Oc3c2)[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)nncc67)[CH](O)[CH]4O
CACTVS 3.385Cc1cc[n+](cc1c2ccc3NC(=O)Oc3c2)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]5O[C@@H]([C@@H](O)[C@H]5O)n6cnc7c(N)nncc67)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7Cc1cc[n+](cc1c2ccc3c(c2)OC(=O)N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)n6cnc7c6cnnc7N)O)O)O)O
Name:[[(2~{S},3~{R},4~{S},5~{S})-5-(4-azanylimidazo[4,5-d]pyridazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-methyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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).