SEQ2FUN

BioLiP

PDB CCD ID: A1H4C
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N5 O6 S
InChI: InChI=1S/C24H23N5O6S/c25-21-18-22(27-10-26-21)29(11-28-18)23-20(32)19(31)17(35-23)9-36-8-12-4-14(6-15(5-12)24(33)34)13-2-1-3-16(30)7-13/h1-7,10-11,17,19-20,23,30-32H,8-9H2,(H,33,34)(H2,25,26,27)/t17-,19-,20-,23-/m1/s1
InChIKey: AZOYKQRHBFYEDX-ZDXOVATRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccc(O)c5)C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(cc(c4)c5cccc(O)c5)C(O)=O)[C@@H](O)[C@H]3O
Name:3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-hydroxyphenyl)benzoic acid;
5-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-3'-hydroxy-[1,1'-biphenyl]-3-carboxylic 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).