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BioLiP

PDB CCD ID: V47
Number of entries in BioLiP: 2
Chemical formula: C19 H19 N5 O6
InChI: InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey: JSTYUEOJPRFLHR-SCFUHWHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCC(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O
Name:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine;
Aminofutalosine
ZINC: ZINC000087528839
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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