SEQ2FUN

BioLiP

PDB CCD ID: ABM
Number of entries in BioLiP: 4
Chemical formula: C11 H16 N5 O6 P
InChI: InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey: PXSSQXBLDTZHLF-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.341C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
Name:METHYL PHOSPHONIC ACID ADENOSINE ESTER;
ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
DrugBank: DB02798
ZINC: ZINC000003914599
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).