SEQ2FUN

BioLiP

PDB CCD ID: DYH
Number of entries in BioLiP: 7
Chemical formula: C12 H20 N2 O7
InChI: InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
InChIKey: YUSZFKPLFIQTGF-FDNSHYBFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O
CACTVS 3.341CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(O)=O)(O[C@H]12)C(O)=O
OpenEye OEToolkits 1.5.0CN[C@@H]1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0CNC1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O
CACTVS 3.341CN[CH]1[CH](O)CO[CH]2C[C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O
Name:(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
ChEMBL: CHEMBL221142
ZINC: ZINC000028604440
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).