SEQ2FUN

BioLiP

PDB CCD ID: GGF
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F2 N10 O12 P2
InChI: InChI=1S/C20H22F2N10O12P2/c21-7-11-5(41-17(7)31-3-25-9-13(31)27-19(23)29-15(9)33)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(8(12)22)32-4-26-10-14(32)28-20(24)30-16(10)34/h3-8,11-12,17-18H,1-2H2,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
InChIKey: RKBIDRCIXOIYKC-MJIGAOGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5F)n6cnc7c6N=C(NC7=O)N)O)F)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5F)n6cnc7c6N=C(NC7=O)N)O)F)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)NC(=Nc67)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[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]4[C@H]3F)n6cnc7C(=O)NC(=Nc67)N
Name:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(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-8-yl]-1~{H}-purin-6-one
ChEMBL: CHEMBL2398349
ZINC: ZINC000096272035
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).