SEQ2FUN

BioLiP

PDB CCD ID: A1EL0
Number of entries in BioLiP: 29
Chemical formula: C24 H32 N11 O11 P S
InChI: InChI=1S/C24H32N11O11PS/c25-9(24(39)40)1-2-48-4-11-17(16(38)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35)46-47(41,42)43-3-10-14(36)15(37)22(44-10)34-7-32-12-18(26)28-5-30-20(12)34/h5-11,14-17,22-23,36-38H,1-4,25H2,(H,39,40)(H,41,42)(H2,26,28,30)(H2,27,29,31)/t9-,10+,11+,14+,15+,16+,17+,22+,23+/m0/s1
InChIKey: QBCXMARFZQJLMA-XPJWLEQASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56)C(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)n5cnc6c5ncnc6N)CSCCC(C(=O)O)N)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)CSCC[C@@H](C(=O)O)N)O)O)N
CACTVS 3.385N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56)C(O)=O
Name:(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic 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).