SEQ2FUN

BioLiP

PDB CCD ID: A1BA4
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N8 O8 P
InChI: InChI=1S/C16H21N8O8P/c17-13-10-14(21-5-20-13)24(6-22-10)15-12(26)11(25)9(32-15)3-31-33(29,30)23-8(16(27)28)1-7-2-18-4-19-7/h2,4-6,8-9,11-12,15,25-26H,1,3H2,(H,18,19)(H,27,28)(H2,17,20,21)(H2,23,29,30)/t8-,9+,11+,12+,15+/m0/s1
InChIKey: RKXRGWWYHLNHNB-OPYVMVOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[CH](Cc4c[nH]cn4)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)CC(C(=O)O)NP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 14.52O=C(O)C(Cc1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O
Name:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name);
Histidine-5'-O-adenosine phosphoramidate
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).