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BioLiP

PDB CCD ID: TET
Number of entries in BioLiP: 1
Chemical formula: C20 H31 F N3 O23 P3
InChI: InChI=1S/C20H31FN3O23P3/c1-7(26)22-11-15(44-20(6-21,18(31)32)46-48(34,35)36)13(29)8(4-25)43-17(11)45-50(39,40)47-49(37,38)41-5-9-12(28)14(30)16(42-9)24-3-2-10(27)23-19(24)33/h2-3,8-9,11-17,25,28-30H,4-6H2,1H3,(H,22,26)(H,31,32)(H,37,38)(H,39,40)(H,23,27,33)(H2,34,35,36)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKey: FUDVRUWZNPQAFR-BVDGEXFOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)CF)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1O[C](CF)(O[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(O[P](O)(O)=O)C(O)=O)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
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(CF)(C(=O)O)OP(=O)(O)O
Name:URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID
ZINC: ZINC000098209447
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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