data_6JQ # _chem_comp.id 6JQ _chem_comp.name "N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H34 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-18 _chem_comp.pdbx_modified_date 2017-01-06 _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 550.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JCT _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 6JQ C1 C1 C 0 1 Y N N 54.736 83.387 5.842 1.997 3.729 0.552 C1 6JQ 1 6JQ C2 C2 C 0 1 Y N N 54.251 82.140 6.220 3.358 3.957 0.622 C2 6JQ 2 6JQ C6 C3 C 0 1 Y N N 58.883 79.784 9.398 6.894 -0.412 0.235 C6 6JQ 3 6JQ C9 C4 C 0 1 Y N N 60.259 77.682 10.583 8.737 -2.475 0.469 C9 6JQ 4 6JQ C12 C5 C 0 1 Y N N 60.473 79.008 11.016 9.117 -1.268 -0.114 C12 6JQ 5 6JQ C15 C6 C 0 1 Y N N 56.054 83.703 6.190 1.512 2.429 0.485 C15 6JQ 6 6JQ C18 C7 C 0 1 Y N N 59.437 87.253 5.627 -2.686 1.891 0.136 C18 6JQ 7 6JQ C21 C8 C 0 1 Y N N 59.567 89.510 1.520 -6.372 -0.473 -1.584 C21 6JQ 8 6JQ C29 C9 C 0 1 Y N N 57.829 87.941 1.812 -4.199 -1.310 -2.113 C29 6JQ 9 6JQ C30 C10 C 0 1 Y N N 58.324 87.701 3.106 -3.666 -0.243 -1.363 C30 6JQ 10 6JQ C31 C11 C 0 1 Y N N 57.767 86.754 3.993 -2.282 -0.078 -1.217 C31 6JQ 11 6JQ O3 O1 O 0 1 N N N 58.429 85.076 7.100 0.431 0.386 -0.833 O3 6JQ 12 6JQ C16 C12 C 0 1 N N N 57.783 85.463 6.134 -0.341 1.167 -0.311 C16 6JQ 13 6JQ N1 N1 N 0 1 N N N 56.569 84.965 5.808 0.134 2.199 0.414 N1 6JQ 14 6JQ C14 C13 C 0 1 Y N N 56.841 82.799 6.900 2.395 1.359 0.488 C14 6JQ 15 6JQ C4 C14 C 0 1 Y N N 56.330 81.556 7.253 3.761 1.591 0.558 C4 6JQ 16 6JQ N N2 N 0 1 N N N 57.147 80.632 7.946 4.655 0.516 0.562 N 6JQ 17 6JQ C5 C15 C 0 1 N N N 58.131 80.939 8.820 5.914 0.684 0.112 C5 6JQ 18 6JQ C13 C16 C 0 1 Y N N 59.788 80.046 10.420 8.201 -0.240 -0.231 C13 6JQ 19 6JQ O2 O2 O 0 1 N N N 61.358 79.321 12.023 10.382 -1.090 -0.585 O2 6JQ 20 6JQ C11 C17 C 0 1 N N N 61.752 78.239 12.908 11.375 -2.014 -0.126 C11 6JQ 21 6JQ C10 C18 C 0 1 N N N 61.944 76.877 12.126 10.797 -3.432 -0.231 C10 6JQ 22 6JQ O1 O3 O 0 1 N N N 60.870 76.604 11.184 9.623 -3.499 0.586 O1 6JQ 23 6JQ C8 C19 C 0 1 Y N N 59.371 77.426 9.553 7.440 -2.643 0.940 C8 6JQ 24 6JQ C7 C20 C 0 1 Y N N 58.688 78.475 8.967 6.521 -1.623 0.821 C7 6JQ 25 6JQ O O4 O 0 1 N N N 58.411 82.091 9.134 6.243 1.740 -0.394 O 6JQ 26 6JQ C3 C21 C 0 1 Y N N 55.028 81.234 6.911 4.240 2.894 0.625 C3 6JQ 27 6JQ C C22 C 0 1 N N N 53.861 84.356 5.091 1.038 4.891 0.556 C 6JQ 28 6JQ C17 C23 C 0 1 Y N N 58.319 86.524 5.228 -1.798 0.985 -0.470 C17 6JQ 29 6JQ C20 C24 C 0 1 Y N N 59.462 88.427 3.520 -4.553 0.673 -0.743 C20 6JQ 30 6JQ C19 C25 C 0 1 Y N N 59.996 88.181 4.804 -4.029 1.742 0.008 C19 6JQ 31 6JQ C28 C26 C 0 1 Y N N 58.444 88.841 1.009 -5.557 -1.408 -2.218 C28 6JQ 32 6JQ N2 N3 N 0 1 Y N N 60.083 89.344 2.709 -5.873 0.516 -0.882 N2 6JQ 33 6JQ H1 H1 H 0 1 N N N 53.236 81.873 5.965 3.733 4.968 0.674 H1 6JQ 34 6JQ H2 H2 H 0 1 N N N 59.866 87.079 6.603 -2.294 2.714 0.714 H2 6JQ 35 6JQ H4 H4 H 0 1 N N N 56.959 87.408 1.459 -3.552 -2.026 -2.598 H4 6JQ 36 6JQ H5 H5 H 0 1 N N N 56.890 86.200 3.694 -1.598 -0.771 -1.685 H5 6JQ 37 6JQ H6 H6 H 0 1 N N N 55.979 85.543 5.244 -0.480 2.783 0.887 H6 6JQ 38 6JQ H7 H7 H 0 1 N N N 57.851 83.065 7.177 2.020 0.347 0.437 H7 6JQ 39 6JQ H8 H8 H 0 1 N N N 56.981 79.661 7.773 4.369 -0.352 0.888 H8 6JQ 40 6JQ H9 H9 H 0 1 N N N 59.955 81.062 10.747 8.494 0.697 -0.682 H9 6JQ 41 6JQ H10 H10 H 0 1 N N N 62.701 78.506 13.395 12.267 -1.933 -0.747 H10 6JQ 42 6JQ H11 H11 H 0 1 N N N 60.973 78.103 13.672 11.628 -1.795 0.911 H11 6JQ 43 6JQ H12 H12 H 0 1 N N N 61.985 76.056 12.857 10.536 -3.646 -1.268 H12 6JQ 44 6JQ H13 H13 H 0 1 N N N 62.893 76.922 11.572 11.533 -4.155 0.120 H13 6JQ 45 6JQ H14 H14 H 0 1 N N N 59.213 76.414 9.210 7.148 -3.580 1.390 H14 6JQ 46 6JQ H15 H15 H 0 1 N N N 57.994 78.276 8.164 5.512 -1.761 1.182 H15 6JQ 47 6JQ H16 H16 H 0 1 N N N 54.620 80.272 7.186 5.304 3.075 0.679 H16 6JQ 48 6JQ H17 H17 H 0 1 N N N 53.978 84.194 4.009 0.765 5.134 1.582 H17 6JQ 49 6JQ H18 H18 H 0 1 N N N 52.810 84.196 5.374 1.513 5.756 0.092 H18 6JQ 50 6JQ H19 H19 H 0 1 N N N 54.156 85.386 5.341 0.142 4.625 -0.005 H19 6JQ 51 6JQ H20 H20 H 0 1 N N N 60.860 88.737 5.137 -4.697 2.444 0.484 H20 6JQ 52 6JQ H21 H21 H 0 1 N N N 58.083 89.037 0.010 -5.999 -2.211 -2.789 H21 6JQ 53 6JQ C22 C27 C 0 1 N N N ? ? ? -7.869 -0.602 -1.707 C22 6JQ 54 6JQ C23 C28 C 0 1 N N N ? ? ? -8.494 -0.646 -0.312 C23 6JQ 55 6JQ C24 C29 C 0 1 N N N ? ? ? -10.013 -0.777 -0.437 C24 6JQ 56 6JQ N3 N4 N 0 1 N N N ? ? ? -10.613 -0.820 0.903 N3 6JQ 57 6JQ C26 C30 C 0 1 N N N ? ? ? -12.081 -0.706 0.828 C26 6JQ 58 6JQ C27 C31 C 0 1 N N N ? ? ? -12.673 -1.946 1.531 C27 6JQ 59 6JQ C32 C32 C 0 1 N N N ? ? ? -11.518 -2.406 2.459 C32 6JQ 60 6JQ C33 C33 C 0 1 N N N ? ? ? -10.274 -2.081 1.595 C33 6JQ 61 6JQ H3 H3 H 0 1 N N N ? ? ? -8.263 0.255 -2.255 H3 6JQ 62 6JQ H22 H22 H 0 1 N N N ? ? ? -8.112 -1.519 -2.244 H22 6JQ 63 6JQ H23 H23 H 0 1 N N N ? ? ? -8.100 -1.503 0.236 H23 6JQ 64 6JQ H24 H24 H 0 1 N N N ? ? ? -8.251 0.271 0.225 H24 6JQ 65 6JQ H25 H25 H 0 1 N N N ? ? ? -10.407 0.079 -0.984 H25 6JQ 66 6JQ H26 H26 H 0 1 N N N ? ? ? -10.256 -1.694 -0.974 H26 6JQ 67 6JQ H27 H27 H 0 1 N N N ? ? ? -12.409 0.200 1.338 H27 6JQ 68 6JQ H28 H28 H 0 1 N N N ? ? ? -12.399 -0.683 -0.214 H28 6JQ 69 6JQ H29 H29 H 0 1 N N N ? ? ? -13.552 -1.676 2.115 H29 6JQ 70 6JQ H30 H30 H 0 1 N N N ? ? ? -12.915 -2.722 0.804 H30 6JQ 71 6JQ H31 H31 H 0 1 N N N ? ? ? -11.510 -1.832 3.386 H31 6JQ 72 6JQ H32 H32 H 0 1 N N N ? ? ? -11.583 -3.474 2.664 H32 6JQ 73 6JQ H33 H33 H 0 1 N N N ? ? ? -10.097 -2.876 0.871 H33 6JQ 74 6JQ H34 H34 H 0 1 N N N ? ? ? -9.398 -1.942 2.229 H34 6JQ 75 # 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 6JQ C28 C21 SING Y N 1 6JQ C28 C29 DOUB Y N 2 6JQ C21 N2 DOUB Y N 3 6JQ C29 C30 SING Y N 4 6JQ N2 C20 SING Y N 5 6JQ C30 C20 SING Y N 6 6JQ C30 C31 DOUB Y N 7 6JQ C20 C19 DOUB Y N 8 6JQ C31 C17 SING Y N 9 6JQ C19 C18 SING Y N 10 6JQ C C1 SING N N 11 6JQ C17 C18 DOUB Y N 12 6JQ C17 C16 SING N N 13 6JQ N1 C16 SING N N 14 6JQ N1 C15 SING N N 15 6JQ C1 C15 DOUB Y N 16 6JQ C1 C2 SING Y N 17 6JQ C16 O3 DOUB N N 18 6JQ C15 C14 SING Y N 19 6JQ C2 C3 DOUB Y N 20 6JQ C14 C4 DOUB Y N 21 6JQ C3 C4 SING Y N 22 6JQ C4 N SING N N 23 6JQ N C5 SING N N 24 6JQ C5 O DOUB N N 25 6JQ C5 C6 SING N N 26 6JQ C7 C6 DOUB Y N 27 6JQ C7 C8 SING Y N 28 6JQ C6 C13 SING Y N 29 6JQ C8 C9 DOUB Y N 30 6JQ C13 C12 DOUB Y N 31 6JQ C9 C12 SING Y N 32 6JQ C9 O1 SING N N 33 6JQ C12 O2 SING N N 34 6JQ O1 C10 SING N N 35 6JQ O2 C11 SING N N 36 6JQ C10 C11 SING N N 37 6JQ C2 H1 SING N N 38 6JQ C18 H2 SING N N 39 6JQ C29 H4 SING N N 40 6JQ C31 H5 SING N N 41 6JQ N1 H6 SING N N 42 6JQ C14 H7 SING N N 43 6JQ N H8 SING N N 44 6JQ C13 H9 SING N N 45 6JQ C11 H10 SING N N 46 6JQ C11 H11 SING N N 47 6JQ C10 H12 SING N N 48 6JQ C10 H13 SING N N 49 6JQ C8 H14 SING N N 50 6JQ C7 H15 SING N N 51 6JQ C3 H16 SING N N 52 6JQ C H17 SING N N 53 6JQ C H18 SING N N 54 6JQ C H19 SING N N 55 6JQ C19 H20 SING N N 56 6JQ C28 H21 SING N N 57 6JQ C21 C22 SING N N 58 6JQ C22 C23 SING N N 59 6JQ C23 C24 SING N N 60 6JQ C24 N3 SING N N 61 6JQ N3 C26 SING N N 62 6JQ C26 C27 SING N N 63 6JQ C27 C32 SING N N 64 6JQ C32 C33 SING N N 65 6JQ C33 N3 SING N N 66 6JQ C22 H3 SING N N 67 6JQ C22 H22 SING N N 68 6JQ C23 H23 SING N N 69 6JQ C23 H24 SING N N 70 6JQ C24 H25 SING N N 71 6JQ C24 H26 SING N N 72 6JQ C26 H27 SING N N 73 6JQ C26 H28 SING N N 74 6JQ C27 H29 SING N N 75 6JQ C27 H30 SING N N 76 6JQ C32 H31 SING N N 77 6JQ C32 H32 SING N N 78 6JQ C33 H33 SING N N 79 6JQ C33 H34 SING N N 80 # 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 6JQ SMILES ACDLabs 12.01 "c3(c(cc(NC(c2cc1c(OCCO1)cc2)=O)cc3)NC(=O)c6ccc4c(ccc(n4)CCCN5CCCC5)c6)C" 6JQ InChI InChI 1.03 "InChI=1S/C33H34N4O4/c1-22-6-10-27(35-32(38)25-9-13-30-31(20-25)41-18-17-40-30)21-29(22)36-33(39)24-8-12-28-23(19-24)7-11-26(34-28)5-4-16-37-14-2-3-15-37/h6-13,19-21H,2-5,14-18H2,1H3,(H,35,38)(H,36,39)" 6JQ InChIKey InChI 1.03 VJPIHBNUZAVUAJ-UHFFFAOYSA-N 6JQ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4" 6JQ SMILES CACTVS 3.385 "Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4" 6JQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6" 6JQ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6" # 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 6JQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide" 6JQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-(3-pyrrolidin-1-ylpropyl)quinoline-6-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 6JQ "Create component" 2016-04-18 EBI 6JQ "Initial release" 2017-01-11 RCSB #