data_45Q # _chem_comp.id 45Q _chem_comp.name "N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-05-13 _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 404.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45Q _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 5IUI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 45Q C10 C1 C 0 1 Y N N 75.361 69.105 9.286 2.059 -1.285 0.431 C10 45Q 1 45Q C14 C2 C 0 1 N N N 75.218 67.269 7.635 0.135 0.098 0.597 C14 45Q 2 45Q C15 C3 C 0 1 Y N N 75.832 65.960 7.240 -1.320 0.260 0.797 C15 45Q 3 45Q C17 C4 C 0 1 Y N N 77.186 65.570 7.701 -1.893 1.533 0.775 C17 45Q 4 45Q N01 N1 N 0 1 N N N 69.690 74.253 11.231 9.069 1.897 -0.830 N01 45Q 5 45Q C02 C5 C 0 1 Y N N 71.567 72.833 11.919 6.681 1.919 -0.491 C02 45Q 6 45Q C03 C6 C 0 1 Y N N 70.733 73.448 10.876 7.873 1.213 -0.603 C03 45Q 7 45Q C04 C7 C 0 1 Y N N 71.043 73.139 9.446 7.876 -0.172 -0.489 C04 45Q 8 45Q C05 C8 C 0 1 Y N N 72.167 72.242 9.105 6.696 -0.849 -0.265 C05 45Q 9 45Q C06 C9 C 0 1 Y N N 73.000 71.665 10.164 5.499 -0.143 -0.153 C06 45Q 10 45Q C07 C10 C 0 1 Y N N 72.687 71.950 11.552 5.499 1.246 -0.262 C07 45Q 11 45Q C08 C11 C 0 1 Y N N 74.144 70.736 9.961 4.228 -0.870 0.088 C08 45Q 12 45Q C09 C12 C 0 1 Y N N 74.162 69.685 9.152 2.955 -0.285 0.221 C09 45Q 13 45Q N11 N2 N 0 1 Y N N 76.007 69.758 10.220 2.742 -2.459 0.429 N11 45Q 14 45Q N12 N3 N 0 1 Y N N 75.268 70.754 10.624 4.095 -2.174 0.213 N12 45Q 15 45Q N13 N4 N 0 1 N N N 75.821 67.942 8.697 0.686 -1.132 0.619 N13 45Q 16 45Q O16 O1 O 0 1 N N N 74.278 67.670 7.081 0.836 1.074 0.413 O16 45Q 17 45Q C18 C13 C 0 1 Y N N 77.763 64.263 7.330 -3.253 1.677 0.961 C18 45Q 18 45Q C19 C14 C 0 1 Y N N 76.976 63.314 6.519 -4.047 0.564 1.170 C19 45Q 19 45Q C20 C15 C 0 1 Y N N 75.634 63.690 6.045 -3.485 -0.701 1.194 C20 45Q 20 45Q C21 C16 C 0 1 Y N N 75.048 65.004 6.418 -2.128 -0.859 1.003 C21 45Q 21 45Q C22 C17 C 0 1 N N N 77.615 62.022 6.139 -5.531 0.729 1.374 C22 45Q 22 45Q N23 N5 N 0 1 N N N 77.483 60.948 6.847 -6.214 0.669 0.075 N23 45Q 23 45Q C24 C18 C 0 1 N N N 78.142 59.866 6.266 -6.093 -0.668 -0.523 C24 45Q 24 45Q C25 C19 C 0 1 N N N 78.032 58.572 7.062 -6.746 -0.667 -1.907 C25 45Q 25 45Q N26 N6 N 0 1 N N N 77.251 58.706 8.177 -8.156 -0.276 -1.779 N26 45Q 26 45Q C27 C20 C 0 1 N N N 77.396 59.821 8.970 -8.278 1.061 -1.182 C27 45Q 27 45Q C28 C21 C 0 1 N N N 77.606 61.102 8.175 -7.624 1.060 0.202 C28 45Q 28 45Q C29 C22 C 0 1 N N N 77.106 57.626 8.879 -8.910 -1.269 -1.003 C29 45Q 29 45Q C30 C23 C 0 1 N N N 70.246 73.724 8.346 9.170 -0.935 -0.611 C30 45Q 30 45Q H1 H1 H 0 1 N N N 77.757 66.250 8.316 -1.274 2.403 0.612 H1 45Q 31 45Q H2 H2 H 0 1 N N N 69.654 74.333 12.227 9.068 2.863 -0.910 H2 45Q 32 45Q H3 H3 H 0 1 N N N 69.817 75.160 10.829 9.901 1.405 -0.908 H3 45Q 33 45Q H4 H4 H 0 1 N N N 71.357 73.030 12.960 6.681 2.995 -0.579 H4 45Q 34 45Q H5 H5 H 0 1 N N N 72.376 72.011 8.071 6.699 -1.926 -0.178 H5 45Q 35 45Q H6 H6 H 0 1 N N N 73.288 71.505 12.332 4.573 1.795 -0.175 H6 45Q 36 45Q H7 H7 H 0 1 N N N 73.360 69.359 8.506 2.731 0.770 0.167 H7 45Q 37 45Q H8 H8 H 0 1 N N N 76.917 69.530 10.566 2.359 -3.342 0.556 H8 45Q 38 45Q H9 H9 H 0 1 N N N 76.663 67.548 9.066 0.127 -1.911 0.766 H9 45Q 39 45Q H10 H10 H 0 1 N N N 78.760 64.001 7.652 -3.697 2.661 0.945 H10 45Q 40 45Q H11 H11 H 0 1 N N N 75.073 63.008 5.423 -4.112 -1.566 1.353 H11 45Q 41 45Q H12 H12 H 0 1 N N N 74.052 65.263 6.091 -1.691 -1.847 1.021 H12 45Q 42 45Q H13 H13 H 0 1 N N N 77.235 61.776 5.137 -5.901 -0.071 2.016 H13 45Q 43 45Q H14 H14 H 0 1 N N N 78.696 62.220 6.083 -5.728 1.692 1.844 H14 45Q 44 45Q H16 H16 H 0 1 N N N 77.713 59.695 5.268 -5.039 -0.930 -0.618 H16 45Q 45 45Q H17 H17 H 0 1 N N N 79.207 60.122 6.168 -6.592 -1.398 0.115 H17 45Q 46 45Q H18 H18 H 0 1 N N N 77.594 57.797 6.416 -6.228 0.043 -2.552 H18 45Q 47 45Q H19 H19 H 0 1 N N N 79.041 58.263 7.373 -6.683 -1.665 -2.339 H19 45Q 48 45Q H21 H21 H 0 1 N N N 78.265 59.671 9.627 -7.778 1.791 -1.819 H21 45Q 49 45Q H22 H22 H 0 1 N N N 76.489 59.935 9.582 -9.331 1.323 -1.087 H22 45Q 50 45Q H23 H23 H 0 1 N N N 78.618 61.479 8.387 -8.142 0.350 0.848 H23 45Q 51 45Q H24 H24 H 0 1 N N N 76.862 61.841 8.508 -7.687 2.059 0.635 H24 45Q 52 45Q H25 H25 H 0 1 N N N 76.466 57.836 9.748 -8.479 -1.354 -0.005 H25 45Q 53 45Q H26 H26 H 0 1 N N N 76.639 56.846 8.260 -9.951 -0.955 -0.924 H26 45Q 54 45Q H27 H27 H 0 1 N N N 78.091 57.279 9.225 -8.859 -2.236 -1.503 H27 45Q 55 45Q H28 H28 H 0 1 N N N 69.406 73.056 8.106 9.627 -1.035 0.374 H28 45Q 56 45Q H29 H29 H 0 1 N N N 69.857 74.705 8.656 8.972 -1.925 -1.022 H29 45Q 57 45Q H30 H30 H 0 1 N N N 70.882 73.846 7.457 9.849 -0.396 -1.273 H30 45Q 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 45Q C20 C21 DOUB Y N 1 45Q C20 C19 SING Y N 2 45Q C22 C19 SING N N 3 45Q C22 N23 SING N N 4 45Q C24 N23 SING N N 5 45Q C24 C25 SING N N 6 45Q C21 C15 SING Y N 7 45Q C19 C18 DOUB Y N 8 45Q N23 C28 SING N N 9 45Q C25 N26 SING N N 10 45Q O16 C14 DOUB N N 11 45Q C15 C14 SING N N 12 45Q C15 C17 DOUB Y N 13 45Q C18 C17 SING Y N 14 45Q C14 N13 SING N N 15 45Q C28 C27 SING N N 16 45Q N26 C29 SING N N 17 45Q N26 C27 SING N N 18 45Q C30 C04 SING N N 19 45Q N13 C10 SING N N 20 45Q C05 C04 DOUB Y N 21 45Q C05 C06 SING Y N 22 45Q C09 C10 DOUB Y N 23 45Q C09 C08 SING Y N 24 45Q C10 N11 SING Y N 25 45Q C04 C03 SING Y N 26 45Q C08 C06 SING N N 27 45Q C08 N12 DOUB Y N 28 45Q C06 C07 DOUB Y N 29 45Q N11 N12 SING Y N 30 45Q C03 N01 SING N N 31 45Q C03 C02 DOUB Y N 32 45Q C07 C02 SING Y N 33 45Q C17 H1 SING N N 34 45Q N01 H2 SING N N 35 45Q N01 H3 SING N N 36 45Q C02 H4 SING N N 37 45Q C05 H5 SING N N 38 45Q C07 H6 SING N N 39 45Q C09 H7 SING N N 40 45Q N11 H8 SING N N 41 45Q N13 H9 SING N N 42 45Q C18 H10 SING N N 43 45Q C20 H11 SING N N 44 45Q C21 H12 SING N N 45 45Q C22 H13 SING N N 46 45Q C22 H14 SING N N 47 45Q C24 H16 SING N N 48 45Q C24 H17 SING N N 49 45Q C25 H18 SING N N 50 45Q C25 H19 SING N N 51 45Q C27 H21 SING N N 52 45Q C27 H22 SING N N 53 45Q C28 H23 SING N N 54 45Q C28 H24 SING N N 55 45Q C29 H25 SING N N 56 45Q C29 H26 SING N N 57 45Q C29 H27 SING N N 58 45Q C30 H28 SING N N 59 45Q C30 H29 SING N N 60 45Q C30 H30 SING N N 61 # 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 45Q SMILES ACDLabs 12.01 "c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O" 45Q InChI InChI 1.03 "InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)" 45Q InChIKey InChI 1.03 BUBLMWQDUODHGD-UHFFFAOYSA-N 45Q SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4" 45Q SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4" 45Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C" 45Q SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C" # 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 45Q "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide" 45Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-(4-azanyl-3-methyl-phenyl)-1~{H}-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]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 45Q "Create component" 2016-03-24 PDBJ 45Q "Initial release" 2016-05-18 RCSB #