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BioLiP

PDB CCD ID: FN5
Number of entries in BioLiP: 1
Chemical formula: C19 H30 F N4 O14 P
InChI: InChI=1S/C19H30FN4O14P/c1-6(26)22-11-14(30)10(20)18(37-16(11)12(28)7(27)4-25)38-39(33,34)35-5-8-13(29)15(31)17(36-8)24-3-2-9(21)23-19(24)32/h2-3,7-8,10-18,25,27-31H,4-5H2,1H3,(H,22,26)(H,33,34)(H2,21,23,32)/t7-,8-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
InChIKey: DLSXHRIQCIXYOE-DOSPZCANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)F)O
ACDLabs 12.01O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)OC3OC(C(NC(=O)C)C(O)C3F)C(O)C(O)CO
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1[CH](O)[CH](O)CO)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1C(C(CO)O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)F)O
Name:CMP-3F(a)-Neu5Ac
ZINC: ZINC000098208895
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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