data_FTW # _chem_comp.id FTW _chem_comp.name "5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H41 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-27 _chem_comp.pdbx_modified_date 2019-12-27 _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 591.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTW _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 6H69 _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 FTW C8 C1 C 0 1 Y N N 17.384 21.981 -7.951 -8.539 1.357 0.522 C8 FTW 1 FTW C5 C2 C 0 1 Y N N 18.577 22.317 -5.468 -5.963 1.627 1.573 C5 FTW 2 FTW C6 C3 C 0 1 Y N N 18.592 23.322 -6.399 -6.904 0.877 2.209 C6 FTW 3 FTW N1 N1 N 0 1 N N N 18.746 18.888 -2.758 -3.154 2.036 -0.099 N1 FTW 4 FTW C2 C4 C 0 1 N N N 18.597 20.160 -3.455 -3.949 3.219 0.236 C2 FTW 5 FTW N3 N2 N 0 1 Y N N 19.239 15.249 -0.863 -0.513 -1.151 -0.836 N3 FTW 6 FTW C4 C5 C 0 1 Y N N 17.958 21.080 -5.744 -6.288 2.277 0.370 C4 FTW 7 FTW O1 O1 O 0 1 N N N 16.798 18.970 -1.628 -1.366 2.864 0.925 O1 FTW 8 FTW C1 C6 C 0 1 N N N 17.820 18.400 -1.923 -1.867 1.955 0.293 C1 FTW 9 FTW C3 C7 C 0 1 Y N N 17.905 20.000 -4.793 -5.343 3.061 -0.314 C3 FTW 10 FTW C7 C8 C 0 1 Y N N 17.998 23.150 -7.639 -8.189 0.742 1.684 C7 FTW 11 FTW C9 C9 C 0 1 Y N N 17.337 20.910 -7.021 -7.594 2.140 -0.163 C9 FTW 12 FTW C10 C10 C 0 1 Y N N 16.674 19.686 -7.298 -7.919 2.790 -1.365 C10 FTW 13 FTW C11 C11 C 0 1 Y N N 16.633 18.694 -6.372 -6.978 3.541 -2.001 C11 FTW 14 FTW C12 C12 C 0 1 Y N N 17.239 18.848 -5.138 -5.694 3.675 -1.477 C12 FTW 15 FTW C13 C13 C 0 1 Y N N 18.151 17.089 -1.326 -1.065 0.762 -0.046 C13 FTW 16 FTW N2 N3 N 0 1 Y N N 19.240 16.407 -1.668 -1.473 -0.298 -0.724 N2 FTW 17 FTW C14 C14 C 0 1 N N N 20.370 14.230 -0.970 -0.608 -2.437 -1.532 C14 FTW 18 FTW C15 C15 C 0 1 N N N 21.624 14.833 -1.542 -1.054 -3.519 -0.547 C15 FTW 19 FTW N4 N4 N 0 1 N N N 22.262 15.615 -0.510 -1.149 -4.808 -1.245 N4 FTW 20 FTW C16 C16 C 0 1 N N N 23.388 16.488 -0.950 -1.576 -5.873 -0.328 C16 FTW 21 FTW C17 C17 C 0 1 N N N 24.198 16.650 0.322 -0.560 -6.005 0.809 C17 FTW 22 FTW C18 C18 C 0 1 N N N 22.891 17.856 -1.413 -2.949 -5.527 0.252 C18 FTW 23 FTW C19 C19 C 0 1 N N N 24.288 15.880 -2.090 -1.663 -7.197 -1.089 C19 FTW 24 FTW O2 O2 O 0 1 N N N 24.827 14.618 -1.754 -2.078 -8.233 -0.197 O2 FTW 25 FTW C20 C20 C 0 1 Y N N 18.121 15.267 -0.042 0.586 -0.687 -0.226 C20 FTW 26 FTW C21 C21 C 0 1 Y N N 17.407 16.417 -0.318 0.278 0.531 0.289 C21 FTW 27 FTW C22 C22 C 0 1 N N N 16.100 16.683 0.398 1.249 1.391 1.049 C22 FTW 28 FTW N5 N5 N 0 1 N N N 16.030 15.869 1.613 2.609 0.885 0.793 N5 FTW 29 FTW C23 C23 C 0 1 N N N 14.745 16.054 2.315 3.601 1.610 1.598 C23 FTW 30 FTW C24 C24 C 0 1 Y N N 13.511 15.516 1.618 4.988 1.242 1.137 C24 FTW 31 FTW C25 C25 C 0 1 Y N N 12.822 16.301 0.743 5.716 0.322 1.828 C25 FTW 32 FTW C26 C26 C 0 1 Y N N 11.756 15.841 -0.010 6.997 -0.037 1.416 C26 FTW 33 FTW C27 C27 C 0 1 Y N N 11.347 14.526 0.106 7.561 0.525 0.306 C27 FTW 34 FTW O3 O3 O 0 1 N N N 10.312 13.952 -0.570 8.811 0.165 -0.082 O3 FTW 35 FTW C28 C28 C 0 1 N N N 9.604 14.722 -1.543 9.483 -0.811 0.717 C28 FTW 36 FTW C29 C29 C 0 1 Y N N 11.997 13.646 1.023 6.836 1.482 -0.433 C29 FTW 37 FTW C30 C30 C 0 1 Y N N 13.081 14.147 1.813 5.532 1.844 -0.011 C30 FTW 38 FTW C31 C31 C 0 1 Y N N 13.688 13.257 2.743 4.807 2.793 -0.750 C31 FTW 39 FTW C32 C32 C 0 1 Y N N 13.280 11.944 2.833 5.367 3.356 -1.857 C32 FTW 40 FTW C33 C33 C 0 1 Y N N 12.232 11.468 2.053 6.651 3.004 -2.268 C33 FTW 41 FTW C34 C34 C 0 1 Y N N 11.600 12.284 1.178 7.380 2.083 -1.579 C34 FTW 42 FTW C35 C35 C 0 1 N N N 16.315 14.420 1.343 2.697 -0.563 1.029 C35 FTW 43 FTW C36 C36 C 0 1 N N N 17.776 14.224 0.968 1.948 -1.316 -0.080 C36 FTW 44 FTW H1 H1 H 0 1 N N N 16.924 21.864 -8.921 -9.537 1.240 0.125 H1 FTW 45 FTW H2 H2 H 0 1 N N N 19.046 22.474 -4.508 -4.972 1.723 1.991 H2 FTW 46 FTW H3 H3 H 0 1 N N N 19.073 24.260 -6.163 -6.652 0.379 3.133 H3 FTW 47 FTW H4 H4 H 0 1 N N N 19.578 18.355 -2.911 -3.554 1.310 -0.604 H4 FTW 48 FTW H5 H5 H 0 1 N N N 19.595 20.592 -3.621 -3.997 3.330 1.320 H5 FTW 49 FTW H6 H6 H 0 1 N N N 18.003 20.841 -2.828 -3.485 4.104 -0.199 H6 FTW 50 FTW H7 H7 H 0 1 N N N 18.024 23.952 -8.362 -8.917 0.141 2.209 H7 FTW 51 FTW H8 H8 H 0 1 N N N 16.197 19.542 -8.256 -8.910 2.694 -1.784 H8 FTW 52 FTW H9 H9 H 0 1 N N N 16.120 17.772 -6.602 -7.230 4.039 -2.925 H9 FTW 53 FTW H10 H10 H 0 1 N N N 17.187 18.039 -4.424 -4.966 4.277 -2.001 H10 FTW 54 FTW H11 H11 H 0 1 N N N 20.044 13.406 -1.621 -1.335 -2.359 -2.340 H11 FTW 55 FTW H12 H12 H 0 1 N N N 20.591 13.839 0.034 0.366 -2.700 -1.944 H12 FTW 56 FTW H13 H13 H 0 1 N N N 22.302 14.034 -1.876 -0.327 -3.596 0.262 H13 FTW 57 FTW H14 H14 H 0 1 N N N 21.370 15.479 -2.395 -2.028 -3.256 -0.135 H14 FTW 58 FTW H15 H15 H 0 1 N N N 21.565 16.201 -0.096 -1.769 -4.744 -2.039 H15 FTW 59 FTW H17 H17 H 0 1 N N N 23.561 17.075 1.111 -0.498 -5.061 1.352 H17 FTW 60 FTW H18 H18 H 0 1 N N N 24.575 15.668 0.644 -0.877 -6.795 1.490 H18 FTW 61 FTW H19 H19 H 0 1 N N N 25.046 17.324 0.133 0.418 -6.251 0.396 H19 FTW 62 FTW H20 H20 H 0 1 N N N 22.259 18.301 -0.631 -3.672 -5.433 -0.557 H20 FTW 63 FTW H21 H21 H 0 1 N N N 23.752 18.513 -1.606 -3.265 -6.317 0.933 H21 FTW 64 FTW H22 H22 H 0 1 N N N 22.305 17.740 -2.336 -2.886 -4.584 0.795 H22 FTW 65 FTW H23 H23 H 0 1 N N N 25.118 16.574 -2.289 -2.387 -7.103 -1.899 H23 FTW 66 FTW H24 H24 H 0 1 N N N 23.677 15.770 -2.998 -0.685 -7.444 -1.503 H24 FTW 67 FTW H25 H25 H 0 1 N N N 25.359 14.299 -2.473 -2.155 -9.103 -0.613 H25 FTW 68 FTW H26 H26 H 0 1 N N N 16.040 17.748 0.667 1.171 2.424 0.708 H26 FTW 69 FTW H27 H27 H 0 1 N N N 15.261 16.425 -0.264 1.031 1.338 2.116 H27 FTW 70 FTW H29 H29 H 0 1 N N N 14.822 15.554 3.292 3.451 2.683 1.479 H29 FTW 71 FTW H30 H30 H 0 1 N N N 14.599 17.134 2.467 3.484 1.342 2.648 H30 FTW 72 FTW H31 H31 H 0 1 N N N 13.122 17.332 0.632 5.293 -0.137 2.709 H31 FTW 73 FTW H32 H32 H 0 1 N N N 11.244 16.509 -0.687 7.552 -0.769 1.983 H32 FTW 74 FTW H33 H33 H 0 1 N N N 8.807 14.108 -1.988 9.589 -0.436 1.735 H33 FTW 75 FTW H34 H34 H 0 1 N N N 9.160 15.605 -1.060 8.902 -1.733 0.729 H34 FTW 76 FTW H35 H35 H 0 1 N N N 10.300 15.046 -2.331 10.469 -1.008 0.297 H35 FTW 77 FTW H36 H36 H 0 1 N N N 14.478 13.615 3.386 3.811 3.076 -0.443 H36 FTW 78 FTW H37 H37 H 0 1 N N N 13.781 11.276 3.518 4.808 4.085 -2.424 H37 FTW 79 FTW H38 H38 H 0 1 N N N 11.920 10.438 2.146 7.072 3.465 -3.150 H38 FTW 80 FTW H39 H39 H 0 1 N N N 10.782 11.898 0.587 8.372 1.817 -1.913 H39 FTW 81 FTW H40 H40 H 0 1 N N N 15.679 14.075 0.514 3.744 -0.867 1.030 H40 FTW 82 FTW H41 H41 H 0 1 N N N 16.091 13.833 2.246 2.250 -0.801 1.994 H41 FTW 83 FTW H42 H42 H 0 1 N N N 17.923 13.222 0.539 1.842 -2.366 0.194 H42 FTW 84 FTW H43 H43 H 0 1 N N N 18.411 14.338 1.859 2.496 -1.233 -1.019 H43 FTW 85 # # 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 FTW C8 C7 DOUB Y N 1 FTW C8 C9 SING Y N 2 FTW C7 C6 SING Y N 3 FTW C10 C9 DOUB Y N 4 FTW C10 C11 SING Y N 5 FTW C9 C4 SING Y N 6 FTW C6 C5 DOUB Y N 7 FTW C11 C12 DOUB Y N 8 FTW C4 C5 SING Y N 9 FTW C4 C3 DOUB Y N 10 FTW C12 C3 SING Y N 11 FTW C3 C2 SING N N 12 FTW C2 N1 SING N N 13 FTW N1 C1 SING N N 14 FTW C19 O2 SING N N 15 FTW C19 C16 SING N N 16 FTW C1 O1 DOUB N N 17 FTW C1 C13 SING N N 18 FTW N2 C13 DOUB Y N 19 FTW N2 N3 SING Y N 20 FTW C28 O3 SING N N 21 FTW C15 C14 SING N N 22 FTW C15 N4 SING N N 23 FTW C18 C16 SING N N 24 FTW C13 C21 SING Y N 25 FTW C14 N3 SING N N 26 FTW C16 N4 SING N N 27 FTW C16 C17 SING N N 28 FTW N3 C20 SING Y N 29 FTW O3 C27 SING N N 30 FTW C21 C20 DOUB Y N 31 FTW C21 C22 SING N N 32 FTW C20 C36 SING N N 33 FTW C26 C27 DOUB Y N 34 FTW C26 C25 SING Y N 35 FTW C27 C29 SING Y N 36 FTW C22 N5 SING N N 37 FTW C25 C24 DOUB Y N 38 FTW C36 C35 SING N N 39 FTW C29 C34 DOUB Y N 40 FTW C29 C30 SING Y N 41 FTW C34 C33 SING Y N 42 FTW C35 N5 SING N N 43 FTW N5 C23 SING N N 44 FTW C24 C30 SING Y N 45 FTW C24 C23 SING N N 46 FTW C30 C31 DOUB Y N 47 FTW C33 C32 DOUB Y N 48 FTW C31 C32 SING Y N 49 FTW C8 H1 SING N N 50 FTW C5 H2 SING N N 51 FTW C6 H3 SING N N 52 FTW N1 H4 SING N N 53 FTW C2 H5 SING N N 54 FTW C2 H6 SING N N 55 FTW C7 H7 SING N N 56 FTW C10 H8 SING N N 57 FTW C11 H9 SING N N 58 FTW C12 H10 SING N N 59 FTW C14 H11 SING N N 60 FTW C14 H12 SING N N 61 FTW C15 H13 SING N N 62 FTW C15 H14 SING N N 63 FTW N4 H15 SING N N 64 FTW C17 H17 SING N N 65 FTW C17 H18 SING N N 66 FTW C17 H19 SING N N 67 FTW C18 H20 SING N N 68 FTW C18 H21 SING N N 69 FTW C18 H22 SING N N 70 FTW C19 H23 SING N N 71 FTW C19 H24 SING N N 72 FTW O2 H25 SING N N 73 FTW C22 H26 SING N N 74 FTW C22 H27 SING N N 75 FTW C23 H29 SING N N 76 FTW C23 H30 SING N N 77 FTW C25 H31 SING N N 78 FTW C26 H32 SING N N 79 FTW C28 H33 SING N N 80 FTW C28 H34 SING N N 81 FTW C28 H35 SING N N 82 FTW C31 H36 SING N N 83 FTW C32 H37 SING N N 84 FTW C33 H38 SING N N 85 FTW C34 H39 SING N N 86 FTW C35 H40 SING N N 87 FTW C35 H41 SING N N 88 FTW C36 H42 SING N N 89 FTW C36 H43 SING N N 90 # # 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 FTW InChI InChI 1.03 "InChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)" FTW InChIKey InChI 1.03 MZJWSMMILGDGIP-UHFFFAOYSA-N FTW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16" FTW SMILES CACTVS 3.385 "COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16" FTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC" FTW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC" # _pdbx_chem_comp_identifier.comp_id FTW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTW "Create component" 2018-07-27 RCSB FTW "Initial release" 2020-01-01 RCSB ##