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BioLiP

PDB CCD ID: KOY
Number of entries in BioLiP: 1
Chemical formula: C26 H25 N5 O7
InChI: InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)/t19-,21-,22-,25-/m1/s1
InChIKey: GEMGRSMVWNUQGG-PTGPVQHPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C(O)=O)cccc3)=O)ccc4)C(O)C5O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CCc2cccc(c2)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CCc2cccc(c2)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COc4cccc(CCC(=O)c5ccccc5C(O)=O)c4)[CH](O)[CH]3O
Name:5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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