SEQ2FUN

BioLiP

PDB CCD ID: 6L1
Number of entries in BioLiP: 4
Chemical formula: C14 H21 N6 O8 P
InChI: InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1
InChIKey: LUQUWKZWZFRYGL-LTOLZBHSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385C[C@H](N)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O
OpenEye OEToolkits 2.0.4C[C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.385C[CH](N)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
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).