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BioLiP

PDB CCD ID: YXW
Number of entries in BioLiP: 3
Chemical formula: C21 H23 F2 N O4
InChI: InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-
InChIKey: GPSLYTIDVZDODP-HNSKJHPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc3ccccc3F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F
CACTVS 3.385Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F
ACDLabs 12.01OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F
Name:3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
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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