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BioLiP

PDB CCD ID: AFV
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N5 O2
InChI: InChI=1S/C26H26FN5O2/c27-24-6-4-17(12-23(24)26(33)30-15-20-3-1-2-9-29-20)22-8-10-28-13-19(22)16-34-21-5-7-25-18(11-21)14-31-32-25/h1-7,9,11-12,14,19,22,28H,8,10,13,15-16H2,(H,30,33)(H,31,32)/t19-,22-/m0/s1
InChIKey: QPWJXBKNAUGRGE-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)cn[nH]5
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[nH]5
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4
ACDLabs 12.01c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc3)CNCC4)C(=O)NCc5ncccc5)F
Name:2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-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).
  • 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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