SEQ2FUN

BioLiP

PDB CCD ID: HHZ
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N5 O15 P3
InChI: InChI=1S/C18H26N5O15P3/c19-17-16-11(2-1-3-20-14(26)9-34-5-4-24)7-23(18(16)22-10-21-17)15-6-12(25)13(36-15)8-35-40(30,31)38-41(32,33)37-39(27,28)29/h7,10,12-13,15,24-25H,3-6,8-9H2,(H,20,26)(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t12-,13+,15+/m0/s1
InChIKey: FDFHIISDJKYZQH-GZBFAFLISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO
CACTVS 3.385Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO
CACTVS 3.385Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
Name:[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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).