SEQ2FUN

BioLiP

PDB CCD ID: V2G
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N6 O8 P
InChI: InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1
InChIKey: OFENVOUOJQRLCP-JJNLEZRASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)NCC(O)=O)[CH](O)[CH]3O
ACDLabs 12.01N(CC(O)=O)P(O)(=O)OCC1OC(C(C1O)O)n2cnc3c2ncnc3N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCC(=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)(NCC(=O)O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCC(O)=O)[C@@H](O)[C@H]3O
Name:2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic 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).