SEQ2FUN

BioLiP

PDB CCD ID: KD9
Number of entries in BioLiP: 6
Chemical formula: C24 H24 N5 O15 P3
InChI: InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[C@H]3O
ACDLabs 12.01O=C(c1ccccc1)c1ccc(cc1)C(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)OC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Name:3'-O-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)
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).