SEQ2FUN

BioLiP

PDB CCD ID: A1CF4
Number of entries in BioLiP: 2
Chemical formula: C10 H16 N2 O8
InChI: InChI=1S/C10H16N2O8/c1-3(13)12-5-6(16)7(17)8(20-10(5)19)9(18)11-2-4(14)15/h5-8,10,16-17,19H,2H2,1H3,(H,11,18)(H,12,13)(H,14,15)/t5-,6+,7-,8+,10+/m0/s1
InChIKey: WOQZAZNZFJLSNX-RZWYQDGFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)C(=O)NCC(=O)O)O)O
ACDLabs 14.52OC1OC(C(O)C(O)C1NC(C)=O)C(=O)NCC(=O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(=O)NCC(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(=O)NCC(O)=O
OpenEye OEToolkits 3.1.0.0CC(=O)NC1C(C(C(OC1O)C(=O)NCC(=O)O)O)O
Name:{[(2R,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carbonyl]amino}acetic acid (non-preferred name)
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).