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BioLiP Library

PDB CCD ID: Q1Y
Number of entries in BioLiP: 1
Chemical formula: C28 H27 F N4 O4
InChI: InChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1
InChIKey: KGSBEYKVWODBRD-ICSRJNTNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)C4CCNCC4COc5ccc6c(c5)OCO6
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2[nH]nc3ccccc23)[CH]4CCNC[CH]4COc5ccc6OCOc6c5
ACDLabs 12.01c6(OCC1C(CCNC1)c2ccc(c(c2)C(NCc4c3c(cccc3)nn4)=O)F)cc5c(OCO5)cc6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)[C@@H]4CCNC[C@H]4COc5ccc6c(c5)OCO6
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H]4COc5ccc6OCOc6c5
Name:5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide
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)(download the PDF file).
  • 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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