SEQ2FUN

BioLiP

PDB CCD ID: T0E
Number of entries in BioLiP: 1
Chemical formula: C24 H25 F N4 O4
InChI: InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1
InChIKey: XQUKEAYUAYTIBV-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F
ACDLabs 12.01O=C(NCc1ccnn1)c2c(F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5
CACTVS 3.385Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Name:5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
ChEMBL: CHEMBL4090144
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).