SEQ2FUN

BioLiP

PDB CCD ID: A1LXK
Number of entries in BioLiP: 3
Chemical formula: C10 H16 N5 O9 P
InChI: InChI=1S/C10H16N5O9P/c11-9-13-7-6(8(19)14-9)12-10(20)15(7)5(18)1-3(16)4(17)2-24-25(21,22)23/h3-5,16-18H,1-2H2,(H,12,20)(H2,21,22,23)(H3,11,13,14,19)/t3-,4+,5-/m0/s1
InChIKey: RDUREGGLHYLIPW-LMVFSUKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C(C(COP(=O)(O)O)O)O)C(N1C2=C(C(=O)NC(=N2)N)NC1=O)O
OpenEye OEToolkits 2.0.7C([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](N1C2=C(C(=O)NC(=N2)N)NC1=O)O
CACTVS 3.385NC1=NC2=C(NC(=O)N2[C@@H](O)C[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=O)N1
CACTVS 3.385NC1=NC2=C(NC(=O)N2[CH](O)C[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)N1
Name:[(2~{R},3~{S},5~{S})-5-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2,3,5-tris(oxidanyl)pentyl] dihydrogen 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).