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BioLiP

PDB CCD ID: 9LE
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O4
InChI: InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
InChIKey: VXVNVASERGBQNT-DUQPFJRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)c3c[nH]c(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N
CACTVS 3.385N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)c3c[nH]c(n3)C4C(C(C(C(O4)CO)O)O)N
CACTVS 3.385N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
Name:(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
ChEMBL: CHEMBL4101331
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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