SEQ2FUN

BioLiP

PDB CCD ID: A1B8A
Number of entries in BioLiP: 0
Chemical formula: C16 H27 N8 O7 P
InChI: InChI=1S/C16H27N8O7P/c17-4-2-1-3-8(18)15(26)23-10-9(5-30-32(27,28)29)31-16(12(10)25)24-7-22-11-13(19)20-6-21-14(11)24/h6-10,12,16,25H,1-5,17-18H2,(H,23,26)(H2,19,20,21)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1
InChIKey: ARAKIZUQYBAJIL-GBPQWNHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CCCCN)N)O)N
CACTVS 3.385NCCCC[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 14.52NCCCCC(N)C(=O)NC1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCCCN)N)O)N
Name:3'-deoxy-3'-(L-lysylamino)adenosine 5'-(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).