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BioLiP

PDB CCD ID: 3UA
Number of entries in BioLiP: 3
Chemical formula: C15 H20 F4 N2 O15 P2
InChI: InChI=1S/C15H20F4N2O15P2/c16-14(17)10(5(23)3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(25)9(26)11(33-6)21-2-1-7(24)20-13(21)27/h1-2,5-6,8-12,22-23,25-26H,3-4H2,(H,28,29)(H,30,31)(H,20,24,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1
InChIKey: QGSSIXQRPAELEQ-UMEAPJPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@@H](O3)[C@@H](CO)O)(F)F)(F)F)O)O
CACTVS 3.385OC[CH](O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O)(F)F)(F)F)O)O
CACTVS 3.385OC[C@@H](O)[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O
Name:
ChEMBL: CHEMBL4637799
ZINC: ZINC000222802935
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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