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BioLiP

PDB CCD ID: 77Y
Number of entries in BioLiP: 0
Chemical formula: C22 H25 N4 O9 P
InChI: InChI=1S/C22H25N4O9P/c27-17-9-20(35-18(17)12-34-36(31,32)33)26-11-13(21(29)25-22(26)30)4-3-7-23-19(28)8-14-10-24-16-6-2-1-5-15(14)16/h1-6,10-11,17-18,20,24,27H,7-9,12H2,(H,23,28)(H,25,29,30)(H2,31,32,33)/b4-3+/t17-,18+,20+/m0/s1
InChIKey: DJBPRNKHEIKONB-VGEFNSAVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CC(=O)NCC=CC3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CCNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(/C=C/CNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CC(=O)NC/C=C/C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
Name:5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
ZINC: ZINC000584904943
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)(download the PDF file).
  • 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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