data_9CT # _chem_comp.id 9CT _chem_comp.name "~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-09 _chem_comp.pdbx_modified_date 2018-03-29 _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 422.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CT _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 5NWZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9CT C1 C1 C 0 1 N N N 3.728 -11.095 22.937 5.328 4.859 1.200 C1 9CT 1 9CT C2 C2 C 0 1 N N N 2.461 -11.740 23.545 4.425 3.799 0.566 C2 9CT 2 9CT C3 C3 C 0 1 N N N 2.727 -13.012 24.312 5.177 2.497 0.460 C3 9CT 3 9CT C11 C4 C 0 1 Y N N 3.933 -15.066 26.248 6.682 0.299 -0.443 C11 9CT 4 9CT C12 C5 C 0 1 N N N 1.370 -12.925 28.256 3.188 -1.070 -0.134 C12 9CT 5 9CT C15 C6 C 0 1 Y N N -0.366 -12.127 29.783 1.194 -2.338 0.098 C15 9CT 6 9CT C18 C7 C 0 1 Y N N -1.568 -10.277 30.206 -0.950 -1.788 0.365 C18 9CT 7 9CT C19 C8 C 0 1 N N N -2.157 -8.895 30.309 -2.204 -0.967 0.525 C19 9CT 8 9CT C20 C9 C 0 1 N N N -1.974 -7.994 29.061 -3.220 -1.374 -0.545 C20 9CT 9 9CT C21 C10 C 0 1 Y N N -2.950 -6.817 29.194 -4.473 -0.554 -0.385 C21 9CT 10 9CT C22 C11 C 0 1 Y N N -2.670 -5.765 30.098 -4.600 0.650 -1.052 C22 9CT 11 9CT C23 C12 C 0 1 Y N N -3.581 -4.703 30.265 -5.753 1.407 -0.906 C23 9CT 12 9CT C25 C13 C 0 1 N N N -3.914 -2.377 31.176 -7.091 3.318 -1.364 C25 9CT 13 9CT C26 C14 C 0 1 Y N N -4.779 -4.709 29.513 -6.780 0.955 -0.091 C26 9CT 14 9CT C27 C15 C 0 1 Y N N -5.078 -5.734 28.604 -6.651 -0.253 0.577 C27 9CT 15 9CT C29 C16 C 0 1 N N N -7.107 -4.553 27.655 -8.815 0.129 1.484 C29 9CT 16 9CT C30 C17 C 0 1 Y N N -4.163 -6.797 28.459 -5.497 -1.009 0.424 C30 9CT 17 9CT O4 O1 O 0 1 N N N 2.815 -14.061 23.695 6.322 2.424 0.854 O4 9CT 18 9CT N5 N1 N 0 1 N N N 2.863 -12.921 25.658 4.577 1.413 -0.072 N5 9CT 19 9CT C6 C18 C 0 1 Y N N 3.043 -14.014 26.569 5.305 0.243 -0.275 C6 9CT 20 9CT C7 C19 C 0 1 Y N N 2.307 -14.061 27.800 4.651 -0.997 -0.312 C7 9CT 21 9CT C8 C20 C 0 1 Y N N 2.516 -15.166 28.664 5.392 -2.163 -0.517 C8 9CT 22 9CT C9 C21 C 0 1 Y N N 3.405 -16.203 28.332 6.759 -2.088 -0.682 C9 9CT 23 9CT C10 C22 C 0 1 Y N N 4.113 -16.154 27.117 7.402 -0.861 -0.645 C10 9CT 24 9CT O13 O2 O 0 1 N N N 1.489 -11.844 27.696 2.535 -0.049 -0.046 O13 9CT 25 9CT N14 N2 N 0 1 N N N 0.496 -13.068 29.297 2.576 -2.269 -0.070 N14 9CT 26 9CT N16 N3 N 0 1 Y N N -1.298 -12.379 30.629 0.451 -3.472 0.179 N16 9CT 27 9CT N17 N4 N 0 1 Y N N -2.030 -11.279 30.911 -0.888 -3.095 0.346 N17 9CT 28 9CT O24 O3 O 0 1 N N N -3.288 -3.677 31.181 -5.877 2.591 -1.561 O24 9CT 29 9CT O28 O4 O 0 1 N N N -6.268 -5.720 27.858 -7.655 -0.699 1.377 O28 9CT 30 9CT C31 C23 C 0 1 Y N N -0.504 -10.685 29.479 0.344 -1.282 0.216 C31 9CT 31 9CT H1 H1 H 0 1 N N N 3.450 -10.178 22.397 5.629 4.531 2.195 H1 9CT 32 9CT H2 H2 H 0 1 N N N 4.435 -10.847 23.742 6.214 4.999 0.581 H2 9CT 33 9CT H3 H3 H 0 1 N N N 4.200 -11.802 22.239 4.784 5.800 1.276 H3 9CT 34 9CT H4 H4 H 0 1 N N N 1.998 -11.014 24.229 3.539 3.658 1.185 H4 9CT 35 9CT H5 H5 H 0 1 N N N 1.763 -11.969 22.726 4.124 4.126 -0.430 H5 9CT 36 9CT H6 H6 H 0 1 N N N 4.483 -15.032 25.319 7.190 1.252 -0.420 H6 9CT 37 9CT H7 H7 H 0 1 N N N -1.685 -8.389 31.164 -2.628 -1.141 1.513 H7 9CT 38 9CT H8 H8 H 0 1 N N N -3.236 -9.000 30.495 -1.963 0.090 0.413 H8 9CT 39 9CT H9 H9 H 0 1 N N N -2.198 -8.566 28.149 -2.795 -1.200 -1.534 H9 9CT 40 9CT H10 H10 H 0 1 N N N -0.940 -7.621 29.015 -3.460 -2.432 -0.434 H10 9CT 41 9CT H11 H11 H 0 1 N N N -1.751 -5.776 30.665 -3.800 1.001 -1.687 H11 9CT 42 9CT H12 H12 H 0 1 N N N -3.504 -1.769 31.996 -7.060 4.241 -1.943 H12 9CT 43 9CT H13 H13 H 0 1 N N N -3.716 -1.879 30.215 -7.935 2.712 -1.694 H13 9CT 44 9CT H14 H14 H 0 1 N N N -4.999 -2.492 31.313 -7.206 3.555 -0.307 H14 9CT 45 9CT H15 H15 H 0 1 N N N -5.484 -3.901 29.643 -7.678 1.543 0.024 H15 9CT 46 9CT H16 H16 H 0 1 N N N -7.972 -4.827 27.033 -8.531 1.102 1.885 H16 9CT 47 9CT H17 H17 H 0 1 N N N -7.458 -4.180 28.629 -9.261 0.258 0.498 H17 9CT 48 9CT H18 H18 H 0 1 N N N -6.526 -3.767 27.149 -9.537 -0.342 2.151 H18 9CT 49 9CT H19 H19 H 0 1 N N N -4.389 -7.606 27.780 -5.396 -1.951 0.943 H19 9CT 50 9CT H20 H20 H 0 1 N N N 2.835 -12.003 26.054 3.638 1.448 -0.312 H20 9CT 51 9CT H21 H21 H 0 1 N N N 1.979 -15.212 29.600 4.896 -3.121 -0.547 H21 9CT 52 9CT H22 H22 H 0 1 N N N 3.544 -17.034 29.007 7.331 -2.990 -0.841 H22 9CT 53 9CT H23 H23 H 0 1 N N N 4.793 -16.951 26.854 8.473 -0.813 -0.776 H23 9CT 54 9CT H24 H24 H 0 1 N N N 0.487 -13.958 29.752 3.098 -3.084 -0.141 H24 9CT 55 9CT H25 H25 H 0 1 N N N -1.462 -13.280 31.031 0.786 -4.380 0.130 H25 9CT 56 9CT H26 H26 H 0 1 N N N 0.111 -10.089 28.821 0.620 -0.238 0.193 H26 9CT 57 # 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 9CT C1 C2 SING N N 1 9CT C2 C3 SING N N 2 9CT O4 C3 DOUB N N 3 9CT C3 N5 SING N N 4 9CT N5 C6 SING N N 5 9CT C11 C6 DOUB Y N 6 9CT C11 C10 SING Y N 7 9CT C6 C7 SING Y N 8 9CT C10 C9 DOUB Y N 9 9CT C29 O28 SING N N 10 9CT O13 C12 DOUB N N 11 9CT C7 C12 SING N N 12 9CT C7 C8 DOUB Y N 13 9CT O28 C27 SING N N 14 9CT C12 N14 SING N N 15 9CT C9 C8 SING Y N 16 9CT C30 C27 DOUB Y N 17 9CT C30 C21 SING Y N 18 9CT C27 C26 SING Y N 19 9CT C20 C21 SING N N 20 9CT C20 C19 SING N N 21 9CT C21 C22 DOUB Y N 22 9CT N14 C15 SING N N 23 9CT C31 C15 DOUB Y N 24 9CT C31 C18 SING Y N 25 9CT C26 C23 DOUB Y N 26 9CT C15 N16 SING Y N 27 9CT C22 C23 SING Y N 28 9CT C18 C19 SING N N 29 9CT C18 N17 DOUB Y N 30 9CT C23 O24 SING N N 31 9CT N16 N17 SING Y N 32 9CT C25 O24 SING N N 33 9CT C1 H1 SING N N 34 9CT C1 H2 SING N N 35 9CT C1 H3 SING N N 36 9CT C2 H4 SING N N 37 9CT C2 H5 SING N N 38 9CT C11 H6 SING N N 39 9CT C19 H7 SING N N 40 9CT C19 H8 SING N N 41 9CT C20 H9 SING N N 42 9CT C20 H10 SING N N 43 9CT C22 H11 SING N N 44 9CT C25 H12 SING N N 45 9CT C25 H13 SING N N 46 9CT C25 H14 SING N N 47 9CT C26 H15 SING N N 48 9CT C29 H16 SING N N 49 9CT C29 H17 SING N N 50 9CT C29 H18 SING N N 51 9CT C30 H19 SING N N 52 9CT N5 H20 SING N N 53 9CT C8 H21 SING N N 54 9CT C9 H22 SING N N 55 9CT C10 H23 SING N N 56 9CT N14 H24 SING N N 57 9CT N16 H25 SING N N 58 9CT C31 H26 SING N N 59 # 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 9CT InChI InChI 1.03 "InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)" 9CT InChIKey InChI 1.03 KYCYQUFXRBXHGL-UHFFFAOYSA-N 9CT SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2" 9CT SMILES CACTVS 3.385 "CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2" 9CT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC" 9CT SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC" # 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 9CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)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 9CT "Create component" 2017-05-09 EBI 9CT "Initial release" 2018-04-04 RCSB #