SEQ2FUN

BioLiP

PDB CCD ID: A1D9C
Number of entries in BioLiP: 2
Chemical formula: C18 H23 Cl N8 O5 S
InChI: InChI=1S/C18H23ClN8O5S/c19-18-25-14(20)11-15(26-18)27(7-24-11)16-13(29)12(28)10(32-16)5-33-2-1-22-9(17(30)31)3-8-4-21-6-23-8/h4,6-7,9-10,12-13,16,22,28-29H,1-3,5H2,(H,21,23)(H,30,31)(H2,20,25,26)/t9-,10+,12-,13-,16?/m1/s1
InChIKey: JLQQSEYELKTFRD-DZTHZORUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CSCCN[CH](Cc4c[nH]cn4)C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@H]3O[C@@H](CSCCN[C@H](Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)CC(C(=O)O)NCCSCC2C(C(C(O2)n3cnc4c3nc(nc4N)Cl)O)O
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)C[C@@H](C(=O)O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc(nc4N)Cl)O)O
Name:(2S)-2-[2-[[(2S,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1H-imidazol-4-yl)propanoic 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).