SEQ2FUN

BioLiP

PDB CCD ID: 6MY
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N2 O5
InChI: InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)15-16-6-9(17-15)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14-/m1/s1
InChIKey: QJGQTBOHSOZKLJ-RKQHYHRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(cn2)c3ccccc3
ACDLabs 12.01c1(ccccc1)c3nc(C2OC(CO)C(O)C(C2O)O)nc3
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccccc3
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cnc([nH]2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cnc([nH]2)C3C(C(C(C(O3)CO)O)O)O
Name:(1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol
ChEMBL: CHEMBL3770514
ZINC: ZINC000207209113
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).