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BioLiP Library

PDB CCD ID: 6NE
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O5
InChI: InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)19-20-8-13(21-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18-/m1/s1
InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(cc1ccccc1cc2)c4nc(C3OC(CO)C(O)C(C3O)O)nc4
OpenEye OEToolkits 2.0.4c1ccc2cc(ccc2c1)c3cnc([nH]3)C4C(C(C(C(O4)CO)O)O)O
OpenEye OEToolkits 2.0.4c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccc4ccccc4c3
Name:(1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
ChEMBL: CHEMBL3770455
ZINC: ZINC000207209180
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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