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BioLiP

PDB CCD ID: HXH
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N O4
InChI: InChI=1S/C19H21NO4/c21-17-11-10-16(18(22)19(17)23)20-12-13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-11,16-23H,12H2/t16-,17-,18+,19+/m1/s1
InChIKey: YNNCSTZOAWTUPJ-YRXWBPOGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)CNC3C=CC(C(C3O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)CN[C@@H]3C=C[C@H]([C@@H]([C@H]3O)O)O
CACTVS 3.341O[CH]1C=C[CH](NCc2ccc(Oc3ccccc3)cc2)[CH](O)[CH]1O
ACDLabs 10.04OC3C(NCc2ccc(Oc1ccccc1)cc2)C=CC(O)C3O
Name:(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
ZINC: ZINC000035875932
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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