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BioLiP

PDB CCD ID: KOT
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O5
InChI: InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey: SLCZDPXCZLKLKY-RKQHYHRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)C3C(C(C(C(O3)CO)O)O)O
ACDLabs 10.04n1nn(cc1c2ccccc2)C3OC(C(O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(nn2)c3ccccc3
Name:1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole;
1-beta-D-glucosyl-4-phenyl-1H-1,2,3-triazole;
1-D-glucosyl-4-phenyl-1H-1,2,3-triazole;
1-glucosyl-4-phenyl-1H-1,2,3-triazole
ChEMBL: CHEMBL601227
ZINC: ZINC000035823861
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).
  • 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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