SEQ2FUN

BioLiP

PDB CCD ID: ALI
Number of entries in BioLiP: 2
Chemical formula: C8 H12 N2 O4
InChI: InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
InChIKey: YJMIXNAZGREWGZ-GKHCUFPYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=NC1=NC2C(C(C(C2O1)CO)O)O
OpenEye OEToolkits 1.5.0C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C
ACDLabs 10.04N1=C(\N=C)OC2C1C(O)C(O)C2CO
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C
Name:METHYL N-ACETYL ALLOSAMINE;
(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
DrugBank: DB03539
ZINC: ZINC000033821201
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).