SEQ2FUN

BioLiP

PDB CCD ID: ONA
Number of entries in BioLiP: 3
Chemical formula: C18 H23 N6 O14 P3
InChI: InChI=1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
InChIKey: YAPJXKKTHXODSV-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4OC(=O)c3ccccc3NC
OpenEye OEToolkits 1.7.5CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.385CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
Name:3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE);
2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHATE
ChEMBL: CHEMBL254869
ZINC: ZINC000049952164
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).