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BioLiP

PDB CCD ID: 139
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N7 O14 P2
InChI: InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-15(30)14(29)10(38-18)5-36-41(32,33)40-42(34,35)39-8-3-12(37-9(8)4-27)25-2-1-11(28)24-19(25)31/h1-2,6-10,12,14-15,18,27,29-30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,28,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
InChIKey: NGHFJGUDQJTSRY-LNAOLWRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4C[CH](O[CH]4CO)N5C=CC(=O)NC5=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4CO)N5C=CC(=O)NC5=O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)O)O)N
ACDLabs 10.04O=C1C=CN(C(=O)N1)C5OC(CO)C(OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O)C5
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O
Name:ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE
ZINC: ZINC000058661292
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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