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BioLiP

PDB CCD ID: BFN
Number of entries in BioLiP: 1
Chemical formula: C18 H23 F N2 O9
InChI: InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1
InChIKey: MROQLLHLBMWCPR-LQUZZVICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)O)F)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(O[CH]1[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O
ACDLabs 12.01O=C(c1ccccc1)NCC(O)C(O)C2OC(O)(C(=O)O)C(F)C(O)C2NC(=O)C
Name:5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;
5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid;
5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid;
5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid;
5-acetamido-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid
ZINC: ZINC000098208697
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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