SEQ2FUN

BioLiP

PDB CCD ID: 9S7
Number of entries in BioLiP: 1
Chemical formula: C11 H18 F N O7
InChI: InChI=1S/C11H18FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9+,10+/m1/s1
InChIKey: MCQSBVLYLCZSNU-AIGBEWNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H](CCO)O)C(=O)O)F)O
ACDLabs 12.01O=C(O)C1C(F)C(C(C(O1)C(O)CCO)NC(=O)C)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1[CH](O)CCO)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]1[C@H](O)CCO)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1C(CCO)O)C(=O)O)F)O
Name:5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid;
5-(acetylamino)-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).