data_AFV # _chem_comp.id AFV _chem_comp.name "2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-16 _chem_comp.pdbx_modified_date 2017-12-22 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 459.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WG4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AFV C C1 C 0 1 Y N N -16.452 26.238 15.916 1.684 1.945 2.752 C AFV 1 AFV N N1 N 0 1 Y N N -25.989 25.846 17.086 -5.305 -3.986 0.692 N AFV 2 AFV C1 C2 C 0 1 Y N N -17.805 26.529 15.271 0.747 2.950 2.589 C1 AFV 3 AFV O1 O1 O 0 1 N N N -13.762 26.293 16.846 3.562 -0.115 2.911 O1 AFV 4 AFV C2 C3 C 0 1 Y N N -18.521 27.560 15.675 0.211 3.202 1.340 C2 AFV 5 AFV O O2 O 0 1 N N N -20.922 28.215 17.420 -3.232 0.932 -0.554 O AFV 6 AFV N1 N2 N 0 1 Y N N -25.780 24.754 17.856 -6.661 -3.648 0.744 N1 AFV 7 AFV N2 N3 N 0 1 N N N -18.296 31.554 19.414 -1.781 4.283 -2.761 N2 AFV 8 AFV C3 C4 C 0 1 Y N N -18.000 28.465 16.787 0.607 2.452 0.245 C3 AFV 9 AFV N3 N4 N 0 1 N N N -14.408 26.998 18.924 3.472 -0.620 0.750 N3 AFV 10 AFV C4 C5 C 0 1 N N R -18.827 29.668 17.260 0.016 2.736 -1.112 C4 AFV 11 AFV N4 N5 N 0 1 Y N N -11.596 24.684 20.069 3.925 -3.314 -0.828 N4 AFV 12 AFV C5 C6 C 0 1 N N S -19.259 29.420 18.702 -1.503 2.543 -1.059 C5 AFV 13 AFV C6 C7 C 0 1 N N N -20.631 28.692 18.707 -1.821 1.086 -0.717 C6 AFV 14 AFV C7 C8 C 0 1 Y N N -22.216 27.693 17.283 -3.686 -0.312 -0.245 C7 AFV 15 AFV C8 C9 C 0 1 Y N N -23.171 28.384 16.500 -2.782 -1.364 -0.103 C8 AFV 16 AFV C9 C10 C 0 1 Y N N -24.457 27.865 16.362 -3.216 -2.621 0.207 C9 AFV 17 AFV C10 C11 C 0 1 Y N N -24.778 26.694 16.986 -4.576 -2.865 0.384 C10 AFV 18 AFV C11 C12 C 0 1 Y N N -24.583 24.896 18.199 -6.818 -2.382 0.482 C11 AFV 19 AFV C12 C13 C 0 1 Y N N -23.819 25.975 17.788 -5.497 -1.810 0.243 C12 AFV 20 AFV C13 C14 C 0 1 Y N N -22.549 26.487 17.923 -5.037 -0.526 -0.075 C13 AFV 21 AFV C14 C15 C 0 1 N N N -19.412 30.686 19.482 -2.104 2.891 -2.423 C14 AFV 22 AFV C15 C16 C 0 1 N N N -18.247 32.118 18.082 -0.329 4.481 -2.864 C15 AFV 23 AFV C16 C17 C 0 1 N N N -17.965 30.938 17.064 0.325 4.181 -1.513 C16 AFV 24 AFV C17 C18 C 0 1 Y N N -16.830 28.214 17.343 1.539 1.448 0.392 C17 AFV 25 AFV C18 C19 C 0 1 Y N N -16.002 27.015 16.878 2.087 1.185 1.650 C18 AFV 26 AFV C19 C20 C 0 1 N N N -14.639 26.730 17.515 3.086 0.111 1.814 C19 AFV 27 AFV C20 C21 C 0 1 N N N -13.103 26.728 19.501 4.464 -1.686 0.913 C20 AFV 28 AFV C21 C22 C 0 1 Y N N -12.948 25.241 19.807 4.719 -2.343 -0.419 C21 AFV 29 AFV C22 C23 C 0 1 Y N N -11.453 23.434 20.328 4.109 -3.918 -1.986 C22 AFV 30 AFV C23 C24 C 0 1 Y N N -12.671 22.521 20.369 5.151 -3.551 -2.817 C23 AFV 31 AFV C24 C25 C 0 1 Y N N -13.838 22.998 20.144 6.006 -2.534 -2.420 C24 AFV 32 AFV C25 C26 C 0 1 Y N N -14.004 24.453 19.842 5.781 -1.923 -1.196 C25 AFV 33 AFV F F1 F 0 1 N N N -15.710 25.168 15.495 2.212 1.703 3.972 F AFV 34 AFV H1 H1 H 0 1 N N N -26.858 26.056 16.637 -4.938 -4.870 0.851 H1 AFV 35 AFV H2 H2 H 0 1 N N N -18.176 25.890 14.483 0.434 3.538 3.439 H2 AFV 36 AFV H3 H3 H 0 1 N N N -19.478 27.764 15.218 -0.520 3.987 1.218 H3 AFV 37 AFV H4 H4 H 0 1 N N N -17.457 31.042 19.597 -2.186 4.920 -2.092 H4 AFV 38 AFV H6 H6 H 0 1 N N N -15.143 27.366 19.493 3.093 -0.440 -0.125 H6 AFV 39 AFV H7 H7 H 0 1 N N N -19.724 29.751 16.629 0.444 2.053 -1.846 H7 AFV 40 AFV H8 H8 H 0 1 N N N -18.516 28.775 19.193 -1.926 3.196 -0.297 H8 AFV 41 AFV H9 H9 H 0 1 N N N -21.416 29.395 19.022 -1.316 0.811 0.209 H9 AFV 42 AFV H10 H10 H 0 1 N N N -20.593 27.846 19.410 -1.476 0.440 -1.525 H10 AFV 43 AFV H11 H11 H 0 1 N N N -22.904 29.310 16.011 -1.726 -1.183 -0.239 H11 AFV 44 AFV H12 H12 H 0 1 N N N -25.193 28.385 15.767 -2.505 -3.426 0.314 H12 AFV 45 AFV H13 H13 H 0 1 N N N -24.132 24.151 18.837 -7.756 -1.850 0.453 H13 AFV 46 AFV H14 H14 H 0 1 N N N -21.813 25.966 18.517 -5.735 0.290 -0.184 H14 AFV 47 AFV H15 H15 H 0 1 N N N -20.290 31.224 19.096 -3.186 2.768 -2.385 H15 AFV 48 AFV H16 H16 H 0 1 N N N -19.579 30.422 20.537 -1.690 2.227 -3.182 H16 AFV 49 AFV H17 H17 H 0 1 N N N -17.441 32.864 18.022 0.076 3.810 -3.621 H17 AFV 50 AFV H18 H18 H 0 1 N N N -19.208 32.596 17.843 -0.123 5.514 -3.145 H18 AFV 51 AFV H19 H19 H 0 1 N N N -16.908 30.649 17.165 -0.070 4.860 -0.758 H19 AFV 52 AFV H20 H20 H 0 1 N N N -18.146 31.317 16.047 1.404 4.313 -1.594 H20 AFV 53 AFV H21 H21 H 0 1 N N N -16.457 28.856 18.127 1.846 0.865 -0.464 H21 AFV 54 AFV H22 H22 H 0 1 N N N -12.323 27.034 18.789 5.394 -1.262 1.292 H22 AFV 55 AFV H23 H23 H 0 1 N N N -12.994 27.302 20.433 4.088 -2.427 1.618 H23 AFV 56 AFV H24 H24 H 0 1 N N N -10.469 23.031 20.517 3.439 -4.709 -2.288 H24 AFV 57 AFV H25 H25 H 0 1 N N N -12.551 21.470 20.588 5.297 -4.050 -3.764 H25 AFV 58 AFV H26 H26 H 0 1 N N N -14.701 22.350 20.172 6.829 -2.227 -3.049 H26 AFV 59 AFV H27 H27 H 0 1 N N N -14.987 24.858 19.653 6.427 -1.127 -0.855 H27 AFV 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AFV C1 C2 DOUB Y N 1 AFV C1 C SING Y N 2 AFV F C SING N N 3 AFV C2 C3 SING Y N 4 AFV C C18 DOUB Y N 5 AFV C9 C8 DOUB Y N 6 AFV C9 C10 SING Y N 7 AFV C8 C7 SING Y N 8 AFV C3 C4 SING N N 9 AFV C3 C17 DOUB Y N 10 AFV O1 C19 DOUB N N 11 AFV C18 C17 SING Y N 12 AFV C18 C19 SING N N 13 AFV C10 N SING Y N 14 AFV C10 C12 DOUB Y N 15 AFV C16 C4 SING N N 16 AFV C16 C15 SING N N 17 AFV N N1 SING Y N 18 AFV C4 C5 SING N N 19 AFV C7 O SING N N 20 AFV C7 C13 DOUB Y N 21 AFV O C6 SING N N 22 AFV C19 N3 SING N N 23 AFV C12 C13 SING Y N 24 AFV C12 C11 SING Y N 25 AFV N1 C11 DOUB Y N 26 AFV C15 N2 SING N N 27 AFV C5 C6 SING N N 28 AFV C5 C14 SING N N 29 AFV N3 C20 SING N N 30 AFV N2 C14 SING N N 31 AFV C20 C21 SING N N 32 AFV C21 C25 DOUB Y N 33 AFV C21 N4 SING Y N 34 AFV C25 C24 SING Y N 35 AFV N4 C22 DOUB Y N 36 AFV C24 C23 DOUB Y N 37 AFV C22 C23 SING Y N 38 AFV N H1 SING N N 39 AFV C1 H2 SING N N 40 AFV C2 H3 SING N N 41 AFV N2 H4 SING N N 42 AFV N3 H6 SING N N 43 AFV C4 H7 SING N N 44 AFV C5 H8 SING N N 45 AFV C6 H9 SING N N 46 AFV C6 H10 SING N N 47 AFV C8 H11 SING N N 48 AFV C9 H12 SING N N 49 AFV C11 H13 SING N N 50 AFV C13 H14 SING N N 51 AFV C14 H15 SING N N 52 AFV C14 H16 SING N N 53 AFV C15 H17 SING N N 54 AFV C15 H18 SING N N 55 AFV C16 H19 SING N N 56 AFV C16 H20 SING N N 57 AFV C17 H21 SING N N 58 AFV C20 H22 SING N N 59 AFV C20 H23 SING N N 60 AFV C22 H24 SING N N 61 AFV C23 H25 SING N N 62 AFV C24 H26 SING N N 63 AFV C25 H27 SING N N 64 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AFV SMILES ACDLabs 12.01 "c1(c(cc(cc1)C4C(COc3cc2c(nnc2)cc3)CNCC4)C(=O)NCc5ncccc5)F" AFV InChI InChI 1.03 "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" AFV InChIKey InChI 1.03 QPWJXBKNAUGRGE-UGKGYDQZSA-N AFV SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4" AFV SMILES CACTVS 3.385 "Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4" AFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)cn[nH]5" AFV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)cn[nH]5" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AFV "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide" AFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[(3~{S},4~{R})-3-(1~{H}-indazol-5-yloxymethyl)piperidin-4-yl]-~{N}-(pyridin-2-ylmethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AFV "Create component" 2017-07-16 RCSB AFV "Initial release" 2017-12-27 RCSB #