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BioLiP

PDB CCD ID: 0BT
Number of entries in BioLiP: 1
Chemical formula: C17 H18 I N2 O8 P
InChI: InChI=1S/C17H18IN2O8P/c1-9-7-20(16(22)19-15(9)21)14-6-12-13(27-14)8-26-17(28-12,29(23,24)25)10-2-4-11(18)5-3-10/h2-5,7,12-14H,6,8H2,1H3,(H,19,21,22)(H2,23,24,25)/t12-,13-,14-,17-/m1/s1
InChIKey: CXQVVVNMWAGPGY-VMUDFCTBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)I)P(=O)(O)O
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccc(I)cc3)P(=O)(O)O)C4)C
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)I)P(=O)(O)O
CACTVS 3.370CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(I)cc4)[P](O)(O)=O)C(=O)NC1=O
CACTVS 3.370CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(I)cc4)[P](O)(O)=O)C(=O)NC1=O
Name:1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000098207784
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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