SEQ2FUN

BioLiP

PDB CCD ID: A1II9
Number of entries in BioLiP: 5
Chemical formula: C30 H41 N16 O24 P5
InChI: InChI=1S/C30H41N16O24P5/c31-22-13-25(37-4-34-22)44(7-40-13)28-17(48)16(47)10(65-28)1-62-73(56,57)68-20-11(66-29(18(20)49)45-8-41-14-23(32)35-5-38-26(14)45)2-63-74(58,59)69-21-12(3-64-75(60,61)70-72(54,55)43-71(51,52)53)67-30(19(21)50)46-9-42-15-24(33)36-6-39-27(15)46/h4-12,16-21,28-30,47-50H,1-3H2,(H,56,57)(H,58,59)(H,60,61)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H4,43,51,52,53,54,55)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey: QMYRDONPMXTONA-UQTMIEBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C(OC(C7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)ncnc67)n8cnc9c(N)ncnc89)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)ncnc67)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
Name:adenosine-5'-[(beta,gamma)-imido]triphosphate-adenosine-monophosphate-adenosine-monophosphate;
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid;
pNppA3
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).