SEQ2FUN

BioLiP

PDB CCD ID: A1H3A
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N5 O5 S
InChI: InChI=1S/C18H18ClN5O5S/c19-10-2-1-8(3-9(10)18(27)28)4-30-5-11-13(25)14(26)17(29-11)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17,25-26H,4-5H2,(H,27,28)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey: LWRXIEBTUHHZRW-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c4)C(O)=O)[CH](O)[CH]3O
Name:5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic 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).