data_AFM # _chem_comp.id AFM _chem_comp.name "2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 F N6 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 448.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFM _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 5WG3 _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 AFM C10 C1 C 0 1 Y N N -21.993 27.738 17.333 3.597 0.178 -0.216 C10 AFM 1 AFM C13 C2 C 0 1 Y N N -24.552 26.690 16.925 4.619 2.711 0.278 C13 AFM 2 AFM C17 C3 C 0 1 Y N N -23.651 26.010 17.707 5.479 1.597 0.234 C17 AFM 3 AFM C21 C4 C 0 1 N N N -18.352 32.003 18.133 0.036 -4.576 -2.629 C21 AFM 4 AFM C22 C5 C 0 1 N N N -17.719 30.817 17.396 -0.637 -4.150 -1.322 C22 AFM 5 AFM C24 C6 C 0 1 Y N N -15.881 26.887 16.839 -2.311 -0.862 1.585 C24 AFM 6 AFM C28 C7 C 0 1 Y N N -13.324 24.674 20.003 -4.708 2.637 -0.795 C28 AFM 7 AFM F01 F1 F 0 1 N N N -15.614 25.275 15.114 -2.523 -1.211 3.932 F01 AFM 8 AFM C02 C8 C 0 1 Y N N -16.319 26.299 15.670 -1.980 -1.566 2.747 C02 AFM 9 AFM C03 C9 C 0 1 Y N N -17.477 26.748 15.065 -1.095 -2.627 2.679 C03 AFM 10 AFM C04 C10 C 0 1 Y N N -18.191 27.793 15.634 -0.540 -2.990 1.467 C04 AFM 11 AFM C05 C11 C 0 1 Y N N -17.755 28.395 16.807 -0.864 -2.297 0.313 C05 AFM 12 AFM C06 C12 C 0 1 N N R -18.576 29.594 17.446 -0.253 -2.702 -1.004 C06 AFM 13 AFM C07 C13 C 0 1 N N S -18.976 29.218 18.837 1.271 -2.594 -0.915 C07 AFM 14 AFM C08 C14 C 0 1 N N N -20.132 28.173 18.767 1.666 -1.138 -0.657 C08 AFM 15 AFM O09 O1 O 0 1 N N N -20.720 28.292 17.503 3.079 -1.056 -0.459 O09 AFM 16 AFM C11 C15 C 0 1 Y N N -22.911 28.421 16.538 2.753 1.286 -0.164 C11 AFM 17 AFM C12 C16 C 0 1 Y N N -24.180 27.909 16.333 3.253 2.533 0.078 C12 AFM 18 AFM N14 N1 N 0 1 Y N N -25.700 25.984 16.890 5.405 3.806 0.536 N14 AFM 19 AFM N15 N2 N 0 1 Y N N -25.575 24.865 17.626 6.737 3.395 0.654 N15 AFM 20 AFM C16 C17 C 0 1 Y N N -24.354 24.840 18.139 6.825 2.107 0.477 C16 AFM 21 AFM C18 C18 C 0 1 Y N N -22.353 26.529 17.919 4.953 0.324 -0.016 C18 AFM 22 AFM C19 C19 C 0 1 N N N -19.507 30.390 19.678 1.889 -3.064 -2.234 C19 AFM 23 AFM N20 N3 N 0 1 N N N -18.805 31.698 19.523 1.493 -4.455 -2.493 N20 AFM 24 AFM C23 C20 C 0 1 Y N N -16.594 27.937 17.406 -1.745 -1.237 0.365 C23 AFM 25 AFM C25 C21 C 0 1 N N N -14.599 26.387 17.502 -3.259 0.268 1.647 C25 AFM 26 AFM N26 N4 N 0 1 N N N -14.387 26.596 18.927 -3.580 0.941 0.524 N26 AFM 27 AFM C27 C22 C 0 1 N N N -13.161 26.125 19.558 -4.521 2.062 0.585 C27 AFM 28 AFM C29 C23 C 0 1 Y N N -12.333 23.852 20.475 -5.734 2.311 -1.688 C29 AFM 29 AFM C30 C24 C 0 1 Y N N -12.912 22.624 20.765 -5.555 3.042 -2.812 C30 AFM 30 AFM N31 N5 N 0 1 Y N N -14.212 22.715 20.473 -4.456 3.805 -2.637 N31 AFM 31 AFM N32 N6 N 0 1 Y N N -14.437 23.985 20.009 -3.941 3.533 -1.363 N32 AFM 32 AFM O33 O2 O 0 1 N N N -13.779 25.835 16.854 -3.751 0.592 2.711 O33 AFM 33 AFM H1 H1 H 0 1 N N N -17.609 32.812 18.184 -0.223 -5.611 -2.851 H1 AFM 34 AFM H2 H2 H 0 1 N N N -19.224 32.342 17.554 -0.308 -3.933 -3.440 H2 AFM 35 AFM H3 H3 H 0 1 N N N -16.749 30.588 17.862 -1.719 -4.225 -1.428 H3 AFM 36 AFM H4 H4 H 0 1 N N N -17.564 31.097 16.344 -0.304 -4.801 -0.513 H4 AFM 37 AFM H5 H5 H 0 1 N N N -17.825 26.287 14.152 -0.837 -3.172 3.575 H5 AFM 38 AFM H6 H6 H 0 1 N N N -19.096 28.142 15.159 0.151 -3.819 1.419 H6 AFM 39 AFM H7 H7 H 0 1 N N N -19.478 29.755 16.838 -0.621 -2.046 -1.793 H7 AFM 40 AFM H8 H8 H 0 1 N N N -18.120 28.763 19.356 1.634 -3.220 -0.100 H8 AFM 41 AFM H9 H9 H 0 1 N N N -20.876 28.381 19.550 1.383 -0.528 -1.514 H9 AFM 42 AFM H10 H10 H 0 1 N N N -19.731 27.158 18.902 1.152 -0.775 0.233 H10 AFM 43 AFM H11 H11 H 0 1 N N N -22.630 29.357 16.078 1.692 1.157 -0.318 H11 AFM 44 AFM H12 H12 H 0 1 N N N -24.886 28.447 15.717 2.587 3.383 0.115 H12 AFM 45 AFM H13 H13 H 0 1 N N N -26.523 26.253 16.390 5.088 4.719 0.623 H13 AFM 46 AFM H14 H14 H 0 1 N N N -23.955 24.066 18.777 7.731 1.520 0.513 H14 AFM 47 AFM H15 H15 H 0 1 N N N -21.646 25.990 18.532 5.605 -0.536 -0.052 H15 AFM 48 AFM H16 H16 H 0 1 N N N -20.562 30.544 19.407 1.536 -2.429 -3.047 H16 AFM 49 AFM H17 H17 H 0 1 N N N -19.439 30.099 20.736 2.975 -3.002 -2.169 H17 AFM 50 AFM H18 H18 H 0 1 N N N -18.001 31.693 20.118 1.841 -5.070 -1.773 H18 AFM 51 AFM H20 H20 H 0 1 N N N -16.241 28.397 18.317 -1.999 -0.701 -0.537 H20 AFM 52 AFM H21 H21 H 0 1 N N N -15.083 27.063 19.473 -3.188 0.682 -0.325 H21 AFM 53 AFM H22 H22 H 0 1 N N N -12.332 26.194 18.838 -4.127 2.831 1.249 H22 AFM 54 AFM H23 H23 H 0 1 N N N -12.939 26.752 20.434 -5.481 1.711 0.965 H23 AFM 55 AFM H24 H24 H 0 1 N N N -11.292 24.112 20.599 -6.528 1.600 -1.511 H24 AFM 56 AFM H25 H25 H 0 1 N N N -12.404 21.754 21.155 -6.181 3.020 -3.692 H25 AFM 57 AFM H26 H26 H 0 1 N N N -14.894 21.991 20.574 -4.087 4.430 -3.280 H26 AFM 58 # 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 AFM C03 C04 DOUB Y N 1 AFM C03 C02 SING Y N 2 AFM F01 C02 SING N N 3 AFM C04 C05 SING Y N 4 AFM C02 C24 DOUB Y N 5 AFM C12 C11 DOUB Y N 6 AFM C12 C13 SING Y N 7 AFM C11 C10 SING Y N 8 AFM C05 C23 DOUB Y N 9 AFM C05 C06 SING N N 10 AFM C24 C23 SING Y N 11 AFM C24 C25 SING N N 12 AFM O33 C25 DOUB N N 13 AFM N14 C13 SING Y N 14 AFM N14 N15 SING Y N 15 AFM C13 C17 DOUB Y N 16 AFM C10 O09 SING N N 17 AFM C10 C18 DOUB Y N 18 AFM C22 C06 SING N N 19 AFM C22 C21 SING N N 20 AFM C06 C07 SING N N 21 AFM C25 N26 SING N N 22 AFM O09 C08 SING N N 23 AFM N15 C16 DOUB Y N 24 AFM C17 C18 SING Y N 25 AFM C17 C16 SING Y N 26 AFM C21 N20 SING N N 27 AFM C08 C07 SING N N 28 AFM C07 C19 SING N N 29 AFM N26 C27 SING N N 30 AFM N20 C19 SING N N 31 AFM C27 C28 SING N N 32 AFM C28 N32 DOUB Y N 33 AFM C28 C29 SING Y N 34 AFM N32 N31 SING Y N 35 AFM N31 C30 SING Y N 36 AFM C29 C30 DOUB Y N 37 AFM C21 H1 SING N N 38 AFM C21 H2 SING N N 39 AFM C22 H3 SING N N 40 AFM C22 H4 SING N N 41 AFM C03 H5 SING N N 42 AFM C04 H6 SING N N 43 AFM C06 H7 SING N N 44 AFM C07 H8 SING N N 45 AFM C08 H9 SING N N 46 AFM C08 H10 SING N N 47 AFM C11 H11 SING N N 48 AFM C12 H12 SING N N 49 AFM N14 H13 SING N N 50 AFM C16 H14 SING N N 51 AFM C18 H15 SING N N 52 AFM C19 H16 SING N N 53 AFM C19 H17 SING N N 54 AFM N20 H18 SING N N 55 AFM C23 H20 SING N N 56 AFM N26 H21 SING N N 57 AFM C27 H22 SING N N 58 AFM C27 H23 SING N N 59 AFM C29 H24 SING N N 60 AFM C30 H25 SING N N 61 AFM N31 H26 SING N N 62 # 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 AFM SMILES ACDLabs 12.01 "c4(OCC1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5c(cc4)nnc5" AFM InChI InChI 1.03 "InChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1" AFM InChIKey InChI 1.03 WQIAYJIICYWVKJ-PXNSSMCTSA-N AFM SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4" AFM SMILES CACTVS 3.385 "Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4" AFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F" AFM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F" # 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 AFM "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide" AFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[(3~{S},4~{R})-3-(1~{H}-indazol-5-yloxymethyl)piperidin-4-yl]-~{N}-(1~{H}-pyrazol-3-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 AFM "Create component" 2017-07-16 RCSB AFM "Initial release" 2017-12-27 RCSB #