data_O4D # _chem_comp.id O4D _chem_comp.name "2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _chem_comp.pdbx_modified_date 2019-08-23 _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 396.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O4D _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 6P8A _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 O4D C1 C1 C 0 1 Y N N -9.251 27.089 12.823 -3.829 0.827 0.330 C1 O4D 1 O4D C3 C2 C 0 1 Y N N -10.448 28.022 14.490 -2.560 -1.083 0.511 C3 O4D 2 O4D C12 C3 C 0 1 Y N N -9.955 30.651 14.009 -4.359 -2.831 -0.581 C12 O4D 3 O4D C13 C4 C 0 1 Y N N -10.842 30.177 15.040 -3.110 -3.230 -0.125 C13 O4D 4 O4D C14 C5 C 0 1 Y N N -7.610 25.893 11.401 -5.239 2.791 0.795 C14 O4D 5 O4D C15 C6 C 0 1 Y N N -8.986 27.425 10.373 -5.715 1.629 -1.034 C15 O4D 6 O4D C16 C7 C 0 1 Y N N -8.193 26.848 9.408 -6.588 2.655 -0.969 C16 O4D 7 O4D C17 C8 C 0 1 Y N N -7.334 25.893 10.040 -6.287 3.392 0.195 C17 O4D 8 O4D C21 C9 C 0 1 N N N -8.366 30.270 12.079 -6.074 -1.048 -0.975 C21 O4D 9 O4D C22 C10 C 0 1 N N N -15.467 23.975 16.494 5.209 0.651 -0.816 C22 O4D 10 O4D C23 C11 C 0 1 N N N -15.399 24.061 14.944 4.184 0.415 0.295 C23 O4D 11 O4D C24 C12 C 0 1 N N N -17.106 23.109 18.312 6.897 -0.721 0.250 C24 O4D 12 O4D C25 C13 C 0 1 N N N -17.604 25.115 16.782 7.558 1.076 -1.229 C25 O4D 13 O4D C26 C14 C 0 1 N N N -14.106 23.411 14.364 2.774 0.445 -0.298 C26 O4D 14 O4D C27 C15 C 0 1 N N N -18.951 25.127 17.542 8.943 1.087 -0.577 C27 O4D 15 O4D C28 C16 C 0 1 N N N -18.316 23.675 19.177 8.289 -0.692 0.887 C28 O4D 16 O4D C29 C17 C 0 1 N N N -11.654 31.145 15.824 -2.718 -4.681 -0.231 C29 O4D 17 O4D C10 C18 C 0 1 N N N -12.433 25.234 14.725 0.476 0.204 0.475 C10 O4D 18 O4D C5 C19 C 0 1 Y N N -9.583 28.373 13.390 -3.812 -0.612 0.068 C5 O4D 19 O4D C8 C20 C 0 1 Y N N -9.305 29.758 13.158 -4.725 -1.513 -0.489 C8 O4D 20 O4D C9 C21 C 0 1 N N N -11.230 25.752 15.488 -0.535 -0.028 1.569 C9 O4D 21 O4D N11 N1 N 0 1 N N N -16.910 23.777 16.912 6.563 0.622 -0.247 N11 O4D 22 O4D N2 N2 N 0 1 Y N N -10.513 26.621 14.528 -1.885 0.001 1.002 N2 O4D 23 O4D N20 N3 N 0 1 N N N -12.921 23.975 15.055 1.792 0.220 0.765 N20 O4D 24 O4D N4 N4 N 0 1 Y N N -9.789 26.074 13.524 -2.684 1.141 0.875 N4 O4D 25 O4D N6 N5 N 0 1 Y N N -8.628 26.832 11.608 -4.880 1.709 0.043 N6 O4D 26 O4D N7 N6 N 0 1 Y N N -11.100 28.882 15.328 -2.261 -2.371 0.397 N7 O4D 27 O4D O18 O1 O 0 1 N N N -12.881 25.939 13.827 0.104 0.377 -0.666 O18 O4D 28 O4D O19 O2 O 0 1 N N N -18.679 24.925 18.856 9.237 -0.218 -0.073 O19 O4D 29 O4D H32 H1 H 0 1 N N N -9.791 31.712 13.894 -5.038 -3.555 -1.006 H32 O4D 30 O4D H33 H2 H 0 1 N N N -7.131 25.286 12.155 -4.762 3.113 1.709 H33 O4D 31 O4D H34 H3 H 0 1 N N N -9.738 28.185 10.218 -5.679 0.877 -1.809 H34 O4D 32 O4D H35 H4 H 0 1 N N N -8.215 27.077 8.353 -7.375 2.871 -1.676 H35 O4D 33 O4D H36 H5 H 0 1 N N N -6.598 25.278 9.544 -6.802 4.275 0.543 H36 O4D 34 O4D H39 H6 H 0 1 N N N -8.932 30.445 11.152 -6.003 -0.761 -2.024 H39 O4D 35 O4D H40 H7 H 0 1 N N N -7.905 31.212 12.411 -6.797 -1.857 -0.867 H40 O4D 36 O4D H38 H8 H 0 1 N N N -7.580 29.523 11.892 -6.397 -0.191 -0.384 H38 O4D 37 O4D H41 H9 H 0 1 N N N -14.862 23.126 16.844 5.115 -0.132 -1.569 H41 O4D 38 O4D H42 H10 H 0 1 N N N -15.080 24.907 16.933 5.030 1.622 -1.276 H42 O4D 39 O4D H43 H11 H 0 1 N N N -15.424 25.120 14.648 4.364 -0.556 0.755 H43 O4D 40 O4D H44 H12 H 0 1 N N N -16.273 23.542 14.524 4.278 1.197 1.048 H44 O4D 41 O4D H46 H13 H 0 1 N N N -17.276 22.034 18.154 6.891 -1.428 -0.580 H46 O4D 42 O4D H45 H14 H 0 1 N N N -16.180 23.253 18.889 6.163 -1.028 0.994 H45 O4D 43 O4D H48 H15 H 0 1 N N N -16.952 25.898 17.196 7.305 2.082 -1.564 H48 O4D 44 O4D H47 H16 H 0 1 N N N -17.792 25.319 15.718 7.562 0.398 -2.083 H47 O4D 45 O4D H50 H17 H 0 1 N N N -14.140 22.323 14.521 2.594 1.417 -0.759 H50 O4D 46 O4D H49 H18 H 0 1 N N N -14.039 23.624 13.287 2.679 -0.337 -1.051 H49 O4D 47 O4D H51 H19 H 0 1 N N N -19.450 26.098 17.407 9.691 1.368 -1.318 H51 O4D 48 O4D H52 H20 H 0 1 N N N -19.602 24.324 17.165 8.954 1.805 0.243 H52 O4D 49 O4D H54 H21 H 0 1 N N N -19.184 23.015 19.031 8.281 -0.026 1.750 H54 O4D 50 O4D H53 H22 H 0 1 N N N -18.019 23.662 20.236 8.564 -1.697 1.206 H53 O4D 51 O4D H55 H23 H 0 1 N N N -12.324 30.597 16.503 -2.227 -4.855 -1.189 H55 O4D 52 O4D H57 H24 H 0 1 N N N -10.986 31.793 16.411 -2.033 -4.932 0.579 H57 O4D 53 O4D H56 H25 H 0 1 N N N -12.253 31.762 15.138 -3.609 -5.305 -0.161 H56 O4D 54 O4D H30 H26 H 0 1 N N N -10.588 24.919 15.809 -0.355 -0.999 2.030 H30 O4D 55 O4D H31 H27 H 0 1 N N N -11.550 26.329 16.368 -0.440 0.754 2.322 H31 O4D 56 O4D H37 H29 H 0 1 N N N -12.467 23.442 15.769 2.089 0.082 1.679 H37 O4D 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 O4D C16 C17 SING Y N 1 O4D C16 C15 DOUB Y N 2 O4D C17 C14 DOUB Y N 3 O4D C15 N6 SING Y N 4 O4D C14 N6 SING Y N 5 O4D N6 C1 SING N N 6 O4D C21 C8 SING N N 7 O4D C1 C5 SING Y N 8 O4D C1 N4 DOUB Y N 9 O4D C8 C5 DOUB Y N 10 O4D C8 C12 SING Y N 11 O4D C5 C3 SING Y N 12 O4D N4 N2 SING Y N 13 O4D O18 C10 DOUB N N 14 O4D C12 C13 DOUB Y N 15 O4D C26 C23 SING N N 16 O4D C26 N20 SING N N 17 O4D C3 N2 SING Y N 18 O4D C3 N7 DOUB Y N 19 O4D N2 C9 SING N N 20 O4D C10 N20 SING N N 21 O4D C10 C9 SING N N 22 O4D C23 C22 SING N N 23 O4D C13 N7 SING Y N 24 O4D C13 C29 SING N N 25 O4D C22 N11 SING N N 26 O4D C25 N11 SING N N 27 O4D C25 C27 SING N N 28 O4D N11 C24 SING N N 29 O4D C27 O19 SING N N 30 O4D C24 C28 SING N N 31 O4D O19 C28 SING N N 32 O4D C12 H32 SING N N 33 O4D C14 H33 SING N N 34 O4D C15 H34 SING N N 35 O4D C16 H35 SING N N 36 O4D C17 H36 SING N N 37 O4D C21 H39 SING N N 38 O4D C21 H40 SING N N 39 O4D C21 H38 SING N N 40 O4D C22 H41 SING N N 41 O4D C22 H42 SING N N 42 O4D C23 H43 SING N N 43 O4D C23 H44 SING N N 44 O4D C24 H46 SING N N 45 O4D C24 H45 SING N N 46 O4D C25 H48 SING N N 47 O4D C25 H47 SING N N 48 O4D C26 H50 SING N N 49 O4D C26 H49 SING N N 50 O4D C27 H51 SING N N 51 O4D C27 H52 SING N N 52 O4D C28 H54 SING N N 53 O4D C28 H53 SING N N 54 O4D C29 H55 SING N N 55 O4D C29 H57 SING N N 56 O4D C29 H56 SING N N 57 O4D C9 H30 SING N N 58 O4D C9 H31 SING N N 59 O4D N20 H37 SING N N 60 # # 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 O4D SMILES ACDLabs 12.01 "c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C)n4cccc4" O4D InChI InChI 1.03 "InChI=1S/C21H28N6O2/c1-16-14-17(2)23-20-19(16)21(26-8-3-4-9-26)24-27(20)15-18(28)22-6-5-7-25-10-12-29-13-11-25/h3-4,8-9,14H,5-7,10-13,15H2,1-2H3,(H,22,28)" O4D InChIKey InChI 1.03 AZMBNAXBTVHIKQ-UHFFFAOYSA-N O4D SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4" O4D SMILES CACTVS 3.385 "Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4" O4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C" O4D SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)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 O4D "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide" O4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4,6-dimethyl-3-pyrrol-1-yl-pyrazolo[3,4-b]pyridin-1-yl)-~{N}-(3-morpholin-4-ylpropyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O4D "Create component" 2019-06-07 RCSB O4D "Initial release" 2019-08-28 RCSB ##