SEQ2FUN

BioLiP

PDB CCD ID: A1EJT
Number of entries in BioLiP: 0
Chemical formula: C21 H35 N7 O15 P2
InChI: InChI=1S/C21H35N7O15P2/c22-10(21(34)35)3-1-2-4-24-5-11(29)15(31)12(30)6-40-44(36,37)43-45(38,39)41-7-13-16(32)17(33)20(42-13)28-9-27-14-18(23)25-8-26-19(14)28/h5,8-13,15-17,20,29-33H,1-4,6-7,22H2,(H,34,35)(H,36,37)(H,38,39)(H2,23,25,26)/b24-5+/t10-,11-,12+,13+,15-,16+,17+,20+/m0/s1
InChIKey: TWCZUHNBLKYDPP-OMGOSZEYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=NCCCCC(C(=O)O)N)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)OP(=O)(O)OC[C@H]([C@H]([C@H](/C=N/CCCC[C@@H](C(=O)O)N)O)O)O)O)O)N
CACTVS 3.385N[C@@H](CCCCN=C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385N[CH](CCCCN=C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:(2~{S})-6-[(~{E})-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentylidene]amino]-2-azanyl-hexanoic acid
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).