SEQ2FUN

BioLiP

PDB CCD ID: EU9
Number of entries in BioLiP: 6
Chemical formula: C21 H26 N7 O7 S
InChI: InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1
InChIKey: UTGYKEAAXXLVQJ-OUPAZNFWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O
CACTVS 3.385N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N(=O)=O
Name:[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
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).