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BioLiP

PDB CCD ID: 7DT
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N4 O13 P3
InChI: InChI=1S/C11H17N4O13P3/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
InChIKey: GVVRDIINMFAFEO-KCGFPETGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.4c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
Name:7-deazaadenosine-5'-triphosphate
ChEMBL: CHEMBL1160556
ZINC: ZINC000013523832
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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