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BioLiP

PDB CCD ID: 8DJ
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N3 O4
InChI: InChI=1S/C26H26FN3O4/c27-23-6-4-17(11-22(23)26(31)30-14-19-3-1-2-9-29-19)21-8-10-28-13-18(21)15-32-20-5-7-24-25(12-20)34-16-33-24/h1-7,9,11-12,18,21,28H,8,10,13-16H2,(H,30,31)/t18-,21-/m0/s1
InChIKey: DXYYFJOVZVSYFY-RXVVDRJESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
ACDLabs 12.01O=C(c1c(ccc(c1)C2CCNCC2COc3ccc4c(c3)OCO4)F)NCc5ncccc5
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)OCO5
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)OCO5
Name:5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
ChEMBL: CHEMBL4070885
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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