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BioLiP

PDB CCD ID: DL8
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4 O6
InChI: InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1
InChIKey: NWFJPPOXTYDHDB-YMILTQATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.341OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O
Name:N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE
ChEMBL: CHEMBL1232257
ZINC: ZINC000016052408
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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