data_D0H # _chem_comp.id D0H _chem_comp.name "6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-14 _chem_comp.pdbx_modified_date 2019-06-21 _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 403.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0H _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 6F94 _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 D0H CBD C1 C 0 1 N N N 59.282 22.848 61.497 3.374 5.477 0.139 CBD D0H 1 D0H CAZ C2 C 0 1 Y N N 60.128 23.944 61.295 2.500 4.327 -0.289 CAZ D0H 2 D0H CAY C3 C 0 1 Y N N 60.277 24.909 62.294 1.716 3.673 0.642 CAY D0H 3 D0H CBA C4 C 0 1 Y N N 60.828 24.085 60.098 2.478 3.931 -1.614 CBA D0H 4 D0H CBB C5 C 0 1 Y N N 61.669 25.185 59.917 1.677 2.877 -2.011 CBB D0H 5 D0H CBC C6 C 0 1 Y N N 61.823 26.144 60.924 0.894 2.215 -1.084 CBC D0H 6 D0H CAX C7 C 0 1 Y N N 61.103 26.041 62.132 0.910 2.613 0.246 CAX D0H 7 D0H NAK N1 N 0 1 N N N 61.152 26.859 63.217 0.120 1.946 1.186 NAK D0H 8 D0H CAJ C8 C 0 1 Y N N 61.486 28.185 63.296 -0.753 0.950 0.776 CAJ D0H 9 D0H CAI C9 C 0 1 Y N N 61.935 29.017 62.248 -2.122 1.187 0.700 CAI D0H 10 D0H CAH C10 C 0 1 Y N N 62.260 30.371 62.461 -2.962 0.164 0.285 CAH D0H 11 D0H NAL N2 N 0 1 N N N 62.702 31.271 61.562 -4.331 0.394 0.206 NAL D0H 12 D0H CAM C11 C 0 1 N N N 63.427 30.949 60.462 -5.168 -0.619 -0.096 CAM D0H 13 D0H OAO O1 O 0 1 N N N 63.659 29.793 60.117 -4.720 -1.710 -0.391 OAO D0H 14 D0H NAN N3 N 0 1 N N N 63.863 31.999 59.734 -6.501 -0.421 -0.072 NAN D0H 15 D0H CAP C12 C 0 1 N N N 64.650 31.878 58.493 -7.411 -1.522 -0.400 CAP D0H 16 D0H CAQ C13 C 0 1 N N N 65.773 32.919 58.504 -8.858 -1.036 -0.298 CAQ D0H 17 D0H NAG N4 N 0 1 Y N N 62.151 30.876 63.694 -2.481 -1.030 -0.040 NAG D0H 18 D0H CAF C14 C 0 1 Y N N 61.721 30.107 64.761 -1.195 -1.302 0.016 CAF D0H 19 D0H CAE C15 C 0 1 Y N N 61.397 28.753 64.607 -0.277 -0.330 0.418 CAE D0H 20 D0H CAC C16 C 0 1 N N N 60.934 28.044 65.738 1.162 -0.635 0.473 CAC D0H 21 D0H OAD O2 O 0 1 N N N 60.071 27.182 65.584 1.941 0.184 0.922 OAD D0H 22 D0H NAB N5 N 0 1 N N N 61.393 28.403 66.966 1.616 -1.822 0.024 NAB D0H 23 D0H CAA C17 C 0 1 Y N N 60.909 27.790 68.055 2.964 -2.161 0.183 CAA D0H 24 D0H CAV C18 C 0 1 Y N N 61.770 27.108 68.909 3.613 -2.909 -0.790 CAV D0H 25 D0H CAU C19 C 0 1 Y N N 61.254 26.488 70.048 4.944 -3.241 -0.630 CAU D0H 26 D0H CAW C20 C 0 1 N N N 62.098 25.779 70.895 5.649 -4.052 -1.686 CAW D0H 27 D0H CAT C21 C 0 1 Y N N 59.885 26.553 70.345 5.630 -2.829 0.498 CAT D0H 28 D0H CAS C22 C 0 1 Y N N 59.021 27.242 69.499 4.987 -2.084 1.468 CAS D0H 29 D0H CAR C23 C 0 1 Y N N 59.543 27.865 68.364 3.657 -1.744 1.312 CAR D0H 30 D0H H1 H1 H 0 1 N N N 59.851 22.023 61.950 4.355 5.100 0.430 H1 D0H 31 D0H H2 H2 H 0 1 N N N 58.460 23.138 62.168 3.485 6.177 -0.689 H2 D0H 32 D0H H3 H3 H 0 1 N N N 58.869 22.521 60.531 2.915 5.987 0.987 H3 D0H 33 D0H H4 H4 H 0 1 N N N 59.741 24.784 63.223 1.731 3.985 1.676 H4 D0H 34 D0H H5 H5 H 0 1 N N N 60.721 23.348 59.316 3.088 4.447 -2.340 H5 D0H 35 D0H H6 H6 H 0 1 N N N 62.208 25.297 58.988 1.662 2.570 -3.046 H6 D0H 36 D0H H7 H7 H 0 1 N N N 62.500 26.972 60.775 0.268 1.392 -1.395 H7 D0H 37 D0H H8 H8 H 0 1 N N N 60.908 26.429 64.086 0.182 2.179 2.125 H8 D0H 38 D0H H9 H9 H 0 1 N N N 62.032 28.604 61.255 -2.525 2.154 0.961 H9 D0H 39 D0H H10 H10 H 0 1 N N N 62.482 32.235 61.715 -4.684 1.282 0.370 H10 D0H 40 D0H H11 H11 H 0 1 N N N 63.638 32.918 60.057 -6.858 0.449 0.164 H11 D0H 41 D0H H12 H12 H 0 1 N N N 63.997 32.051 57.625 -7.214 -1.865 -1.416 H12 D0H 42 D0H H13 H13 H 0 1 N N N 65.084 30.869 58.430 -7.253 -2.344 0.298 H13 D0H 43 D0H H14 H14 H 0 1 N N N 66.363 32.832 57.580 -9.534 -1.854 -0.542 H14 D0H 44 D0H H15 H15 H 0 1 N N N 65.338 33.927 58.568 -9.054 -0.693 0.718 H15 D0H 45 D0H H16 H16 H 0 1 N N N 66.425 32.746 59.373 -9.015 -0.213 -0.996 H16 D0H 46 D0H H17 H17 H 0 1 N N N 61.633 30.562 65.737 -0.845 -2.286 -0.257 H17 D0H 47 D0H H18 H18 H 0 1 N N N 62.086 29.118 67.056 1.008 -2.442 -0.408 H18 D0H 48 D0H H19 H19 H 0 1 N N N 62.827 27.059 68.693 3.078 -3.231 -1.671 H19 D0H 49 D0H H20 H20 H 0 1 N N N 62.489 26.452 71.672 6.093 -3.382 -2.423 H20 D0H 50 D0H H21 H21 H 0 1 N N N 61.538 24.959 71.368 6.432 -4.651 -1.222 H21 D0H 51 D0H H22 H22 H 0 1 N N N 62.935 25.364 70.315 4.933 -4.710 -2.178 H22 D0H 52 D0H H23 H23 H 0 1 N N N 59.501 26.068 71.230 6.671 -3.090 0.620 H23 D0H 53 D0H H24 H24 H 0 1 N N N 57.964 27.294 69.717 5.526 -1.764 2.348 H24 D0H 54 D0H H25 H25 H 0 1 N N N 58.882 28.416 67.711 3.156 -1.159 2.069 H25 D0H 55 # # 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 D0H CAP CAQ SING N N 1 D0H CAP NAN SING N N 2 D0H NAN CAM SING N N 3 D0H CBB CBA DOUB Y N 4 D0H CBB CBC SING Y N 5 D0H CBA CAZ SING Y N 6 D0H OAO CAM DOUB N N 7 D0H CAM NAL SING N N 8 D0H CBC CAX DOUB Y N 9 D0H CAZ CBD SING N N 10 D0H CAZ CAY DOUB Y N 11 D0H NAL CAH SING N N 12 D0H CAX CAY SING Y N 13 D0H CAX NAK SING N N 14 D0H CAI CAH DOUB Y N 15 D0H CAI CAJ SING Y N 16 D0H CAH NAG SING Y N 17 D0H NAK CAJ SING N N 18 D0H CAJ CAE DOUB Y N 19 D0H NAG CAF DOUB Y N 20 D0H CAE CAF SING Y N 21 D0H CAE CAC SING N N 22 D0H OAD CAC DOUB N N 23 D0H CAC NAB SING N N 24 D0H NAB CAA SING N N 25 D0H CAA CAR DOUB Y N 26 D0H CAA CAV SING Y N 27 D0H CAR CAS SING Y N 28 D0H CAV CAU DOUB Y N 29 D0H CAS CAT DOUB Y N 30 D0H CAU CAT SING Y N 31 D0H CAU CAW SING N N 32 D0H CBD H1 SING N N 33 D0H CBD H2 SING N N 34 D0H CBD H3 SING N N 35 D0H CAY H4 SING N N 36 D0H CBA H5 SING N N 37 D0H CBB H6 SING N N 38 D0H CBC H7 SING N N 39 D0H NAK H8 SING N N 40 D0H CAI H9 SING N N 41 D0H NAL H10 SING N N 42 D0H NAN H11 SING N N 43 D0H CAP H12 SING N N 44 D0H CAP H13 SING N N 45 D0H CAQ H14 SING N N 46 D0H CAQ H15 SING N N 47 D0H CAQ H16 SING N N 48 D0H CAF H17 SING N N 49 D0H NAB H18 SING N N 50 D0H CAV H19 SING N N 51 D0H CAW H20 SING N N 52 D0H CAW H21 SING N N 53 D0H CAW H22 SING N N 54 D0H CAT H23 SING N N 55 D0H CAS H24 SING N N 56 D0H CAR H25 SING N N 57 # # 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 D0H InChI InChI 1.03 "InChI=1S/C23H25N5O2/c1-4-24-23(30)28-21-13-20(26-17-9-5-7-15(2)11-17)19(14-25-21)22(29)27-18-10-6-8-16(3)12-18/h5-14H,4H2,1-3H3,(H,27,29)(H3,24,25,26,28,30)" D0H InChIKey InChI 1.03 XQEFOQFUHGWPSD-UHFFFAOYSA-N D0H SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3" D0H SMILES CACTVS 3.385 "CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3" D0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c3)C" D0H SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c3)C" # _pdbx_chem_comp_identifier.comp_id D0H _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 "6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]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 D0H "Create component" 2017-12-14 EBI D0H "Initial release" 2019-06-26 RCSB ##