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BioLiP

PDB CCD ID: DOT
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N6 O13 P3
InChI: InChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1
InChIKey: FIWKNPONGIOEHC-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N
CACTVS 3.385Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
Name:3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
ZINC: ZINC000058631591
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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