SEQ2FUN

BioLiP

PDB CCD ID: A1H3C
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N5 O5 S
InChI: InChI=1S/C24H23N5O5S/c25-21-18-22(27-11-26-21)29(12-28-18)23-20(31)19(30)17(34-23)10-35-9-13-6-7-15(16(8-13)24(32)33)14-4-2-1-3-5-14/h1-8,11-12,17,19-20,23,30-31H,9-10H2,(H,32,33)(H2,25,26,27)
InChIKey: UYWKUMPLJFKERM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
Name:5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-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).