SEQ2FUN

BioLiP

PDB CCD ID: V2P
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N6 O8 P
InChI: InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)20(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)21-3-1-2-7(21)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1
InChIKey: YHPWCYBNNLQQNG-TWBCTODHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N4CCCC4C(=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)(N4CCC[C@H]4C(=O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N4CCC[CH]4C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N4CCC[C@H]4C(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01C(C4N(P(O)(OCC3C(O)C(O)C(n1c2c(nc1)c(N)ncn2)O3)=O)CCC4)(O)=O
Name:(2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic 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).