data_1J4 # _chem_comp.id 1J4 _chem_comp.name "4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 F3 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-12 _chem_comp.pdbx_modified_date 2013-05-24 _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 561.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1J4 _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 4J53 _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 1J4 O7 O7 O 0 1 N N N 51.058 11.352 31.074 -4.946 -1.720 -0.636 O7 1J4 1 1J4 C6 C6 C 0 1 N N N 50.581 11.208 32.179 -4.774 -0.570 -0.281 C6 1J4 2 1J4 N8 N8 N 0 1 N N N 51.345 10.945 33.246 -5.823 0.271 -0.188 N8 1J4 3 1J4 C9 C9 C 0 1 N N N 52.808 10.834 33.234 -7.171 -0.201 -0.516 C9 1J4 4 1J4 C10 C10 C 0 1 N N N 53.357 12.010 34.040 -7.793 -0.867 0.715 C10 1J4 5 1J4 C11 C11 C 0 1 N N N 54.858 11.887 34.281 -9.223 -1.303 0.385 C11 1J4 6 1J4 N12 N12 N 0 1 N N N 55.196 10.610 34.933 -10.014 -0.131 -0.013 N12 1J4 7 1J4 C13 C13 C 0 1 N N N 56.662 10.509 35.101 -11.426 -0.489 -0.204 C13 1J4 8 1J4 C14 C14 C 0 1 N N N 54.701 9.471 34.133 -9.462 0.496 -1.221 C14 1J4 9 1J4 C15 C15 C 0 1 N N N 53.186 9.545 33.956 -8.040 0.986 -0.939 C15 1J4 10 1J4 C5 C5 C 0 1 Y N N 49.081 11.298 32.336 -3.419 -0.097 0.054 C5 1J4 11 1J4 C4 C4 C 0 1 Y N N 48.271 10.516 31.507 -3.220 1.224 0.469 C4 1J4 12 1J4 C3 C3 C 0 1 Y N N 46.874 10.557 31.628 -1.950 1.663 0.782 C3 1J4 13 1J4 O2 O2 O 0 1 N N N 46.067 9.788 30.816 -1.755 2.947 1.185 O2 1J4 14 1J4 C1 C1 C 0 1 N N N 46.323 8.408 30.541 -2.910 3.786 1.262 C1 1J4 15 1J4 C16 C16 C 0 1 Y N N 48.470 12.133 33.281 -2.329 -0.971 -0.036 C16 1J4 16 1J4 F17 F17 F 0 1 N N N 49.181 12.922 34.112 -2.518 -2.249 -0.431 F17 1J4 17 1J4 C18 C18 C 0 1 Y N N 47.083 12.171 33.391 -1.061 -0.525 0.279 C18 1J4 18 1J4 C19 C19 C 0 1 Y N N 46.270 11.388 32.568 -0.865 0.789 0.686 C19 1J4 19 1J4 N20 N20 N 0 1 N N N 44.910 11.333 32.653 0.417 1.235 1.003 N20 1J4 20 1J4 C21 C21 C 0 1 Y N N 44.114 11.897 33.606 1.526 0.609 0.452 C21 1J4 21 1J4 N22 N22 N 0 1 Y N N 42.782 11.728 33.467 1.343 -0.326 -0.467 N22 1J4 22 1J4 C23 C23 C 0 1 Y N N 41.917 12.254 34.324 2.375 -0.956 -1.016 C23 1J4 23 1J4 C24 C24 C 0 1 Y N N 42.369 12.984 35.418 3.652 -0.618 -0.612 C24 1J4 24 1J4 N25 N25 N 0 1 N N N 41.405 13.586 36.265 4.780 -1.269 -1.133 N25 1J4 25 1J4 C26 C26 C 0 1 N N N 40.236 14.119 35.547 4.951 -1.438 -2.579 C26 1J4 26 1J4 C27 C27 C 0 1 N N N 41.498 13.786 37.592 5.706 -1.736 -0.266 C27 1J4 27 1J4 O28 O28 O 0 1 N N N 40.576 14.363 38.164 6.725 -2.249 -0.677 O28 1J4 28 1J4 N40 N40 N 0 1 Y N N 44.583 12.608 34.652 2.735 0.969 0.858 N40 1J4 29 1J4 C39 C39 C 0 1 Y N N 43.749 13.180 35.553 3.814 0.385 0.353 C39 1J4 30 1J4 N33 N33 N 0 1 N N N 44.267 13.924 36.649 5.084 0.769 0.742 N33 1J4 31 1J4 C32 C32 C 0 1 N N N 44.021 13.151 37.875 5.692 -0.180 1.679 C32 1J4 32 1J4 C29 C29 C 0 1 N N N 42.629 13.316 38.484 5.459 -1.615 1.214 C29 1J4 33 1J4 F30 F30 F 0 1 N N N 42.716 14.189 39.474 4.138 -1.982 1.493 F30 1J4 34 1J4 F31 F31 F 0 1 N N N 42.306 12.135 38.979 6.330 -2.469 1.898 F31 1J4 35 1J4 C34 C34 C 0 1 N N N 45.707 14.313 36.521 5.950 0.984 -0.425 C34 1J4 36 1J4 C35 C35 C 0 1 N N N 46.010 15.546 37.376 5.366 2.092 -1.337 C35 1J4 37 1J4 C36 C36 C 0 1 N N N 47.304 15.308 38.136 6.613 2.596 -2.104 C36 1J4 38 1J4 C37 C37 C 0 1 N N N 47.623 13.828 38.024 7.742 2.565 -1.053 C37 1J4 39 1J4 C38 C38 C 0 1 N N N 46.738 13.249 36.928 7.320 1.540 0.014 C38 1J4 40 1J4 H1 H1 H 0 1 N N N 50.881 10.814 34.122 -5.686 1.188 0.095 H1 1J4 41 1J4 H2 H2 H 0 1 N N N 53.209 10.841 32.210 -7.116 -0.922 -1.332 H2 1J4 42 1J4 H3 H3 H 0 1 N N N 53.161 12.941 33.488 -7.202 -1.739 0.995 H3 1J4 43 1J4 H4 H4 H 0 1 N N N 52.843 12.045 35.012 -7.811 -0.157 1.542 H4 1J4 44 1J4 H5 H5 H 0 1 N N N 55.381 11.945 33.315 -9.203 -2.023 -0.434 H5 1J4 45 1J4 H6 H6 H 0 1 N N N 55.186 12.716 34.926 -9.674 -1.764 1.263 H6 1J4 46 1J4 H8 H8 H 0 1 N N N 57.023 11.360 35.697 -11.830 -0.884 0.729 H8 1J4 47 1J4 H9 H9 H 0 1 N N N 56.908 9.569 35.617 -11.989 0.396 -0.498 H9 1J4 48 1J4 H10 H10 H 0 1 N N N 57.146 10.522 34.113 -11.506 -1.247 -0.984 H10 1J4 49 1J4 H11 H11 H 0 1 N N N 54.958 8.532 34.646 -9.442 -0.232 -2.032 H11 1J4 50 1J4 H12 H12 H 0 1 N N N 55.180 9.491 33.143 -10.087 1.342 -1.508 H12 1J4 51 1J4 H13 H13 H 0 1 N N N 52.702 9.525 34.944 -8.062 1.725 -0.137 H13 1J4 52 1J4 H14 H14 H 0 1 N N N 52.846 8.683 33.364 -7.626 1.438 -1.840 H14 1J4 53 1J4 H15 H15 H 0 1 N N N 48.725 9.874 30.766 -4.059 1.900 0.544 H15 1J4 54 1J4 H16 H16 H 0 1 N N N 45.543 8.016 29.871 -2.615 4.781 1.595 H16 1J4 55 1J4 H17 H17 H 0 1 N N N 47.306 8.307 30.058 -3.374 3.855 0.278 H17 1J4 56 1J4 H18 H18 H 0 1 N N N 46.317 7.839 31.483 -3.621 3.361 1.970 H18 1J4 57 1J4 H19 H19 H 0 1 N N N 46.627 12.818 34.126 -0.220 -1.199 0.210 H19 1J4 58 1J4 H20 H20 H 0 1 N N N 44.442 10.820 31.933 0.534 1.983 1.609 H20 1J4 59 1J4 H21 H21 H 0 1 N N N 40.857 12.115 34.172 2.220 -1.719 -1.765 H21 1J4 60 1J4 H22 H22 H 0 1 N N N 39.536 14.568 36.267 5.567 -0.627 -2.969 H22 1J4 61 1J4 H23 H23 H 0 1 N N N 40.565 14.885 34.829 5.438 -2.392 -2.778 H23 1J4 62 1J4 H24 H24 H 0 1 N N N 39.733 13.303 35.008 3.975 -1.419 -3.064 H24 1J4 63 1J4 H25 H25 H 0 1 N N N 44.165 12.086 37.640 6.763 0.009 1.739 H25 1J4 64 1J4 H26 H26 H 0 1 N N N 44.760 13.463 38.627 5.248 -0.046 2.666 H26 1J4 65 1J4 H27 H27 H 0 1 N N N 45.898 14.578 35.471 6.076 0.056 -0.982 H27 1J4 66 1J4 H28 H28 H 0 1 N N N 46.119 16.428 36.728 4.630 1.676 -2.026 H28 1J4 67 1J4 H29 H29 H 0 1 N N N 45.188 15.713 38.088 4.929 2.893 -0.741 H29 1J4 68 1J4 H30 H30 H 0 1 N N N 48.116 15.903 37.694 6.846 1.929 -2.934 H30 1J4 69 1J4 H31 H31 H 0 1 N N N 47.178 15.588 39.192 6.454 3.612 -2.466 H31 1J4 70 1J4 H32 H32 H 0 1 N N N 47.414 13.326 38.980 8.677 2.255 -1.519 H32 1J4 71 1J4 H33 H33 H 0 1 N N N 48.683 13.691 37.762 7.858 3.550 -0.601 H33 1J4 72 1J4 H34 H34 H 0 1 N N N 46.220 12.354 37.304 7.231 2.027 0.985 H34 1J4 73 1J4 H35 H35 H 0 1 N N N 47.354 12.978 36.058 8.051 0.733 0.067 H35 1J4 74 # 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 1J4 C1 O2 SING N N 1 1J4 O2 C3 SING N N 2 1J4 O7 C6 DOUB N N 3 1J4 C4 C3 DOUB Y N 4 1J4 C4 C5 SING Y N 5 1J4 C3 C19 SING Y N 6 1J4 C6 C5 SING N N 7 1J4 C6 N8 SING N N 8 1J4 C5 C16 DOUB Y N 9 1J4 C19 N20 SING N N 10 1J4 C19 C18 DOUB Y N 11 1J4 N20 C21 SING N N 12 1J4 C9 N8 SING N N 13 1J4 C9 C15 SING N N 14 1J4 C9 C10 SING N N 15 1J4 C16 C18 SING Y N 16 1J4 C16 F17 SING N N 17 1J4 N22 C21 DOUB Y N 18 1J4 N22 C23 SING Y N 19 1J4 C21 N40 SING Y N 20 1J4 C15 C14 SING N N 21 1J4 C10 C11 SING N N 22 1J4 C14 N12 SING N N 23 1J4 C11 N12 SING N N 24 1J4 C23 C24 DOUB Y N 25 1J4 N40 C39 DOUB Y N 26 1J4 N12 C13 SING N N 27 1J4 C24 C39 SING Y N 28 1J4 C24 N25 SING N N 29 1J4 C26 N25 SING N N 30 1J4 C39 N33 SING N N 31 1J4 N25 C27 SING N N 32 1J4 C34 N33 SING N N 33 1J4 C34 C38 SING N N 34 1J4 C34 C35 SING N N 35 1J4 N33 C32 SING N N 36 1J4 C38 C37 SING N N 37 1J4 C35 C36 SING N N 38 1J4 C27 O28 DOUB N N 39 1J4 C27 C29 SING N N 40 1J4 C32 C29 SING N N 41 1J4 C37 C36 SING N N 42 1J4 C29 F31 SING N N 43 1J4 C29 F30 SING N N 44 1J4 N8 H1 SING N N 45 1J4 C9 H2 SING N N 46 1J4 C10 H3 SING N N 47 1J4 C10 H4 SING N N 48 1J4 C11 H5 SING N N 49 1J4 C11 H6 SING N N 50 1J4 C13 H8 SING N N 51 1J4 C13 H9 SING N N 52 1J4 C13 H10 SING N N 53 1J4 C14 H11 SING N N 54 1J4 C14 H12 SING N N 55 1J4 C15 H13 SING N N 56 1J4 C15 H14 SING N N 57 1J4 C4 H15 SING N N 58 1J4 C1 H16 SING N N 59 1J4 C1 H17 SING N N 60 1J4 C1 H18 SING N N 61 1J4 C18 H19 SING N N 62 1J4 N20 H20 SING N N 63 1J4 C23 H21 SING N N 64 1J4 C26 H22 SING N N 65 1J4 C26 H23 SING N N 66 1J4 C26 H24 SING N N 67 1J4 C32 H25 SING N N 68 1J4 C32 H26 SING N N 69 1J4 C34 H27 SING N N 70 1J4 C35 H28 SING N N 71 1J4 C35 H29 SING N N 72 1J4 C36 H30 SING N N 73 1J4 C36 H31 SING N N 74 1J4 C37 H32 SING N N 75 1J4 C37 H33 SING N N 76 1J4 C38 H34 SING N N 77 1J4 C38 H35 SING N N 78 # 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 1J4 SMILES ACDLabs 12.01 "FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C" 1J4 InChI InChI 1.03 "InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)" 1J4 InChIKey InChI 1.03 GWRSATNRNFYMDI-UHFFFAOYSA-N 1J4 SMILES_CANONICAL CACTVS 3.370 "COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5" 1J4 SMILES CACTVS 3.370 "COc1cc(c(F)cc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5" 1J4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC" 1J4 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)NC(=O)c2cc(c(cc2F)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5)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 1J4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide" 1J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-2-fluoranyl-5-methoxy-N-(1-methylpiperidin-4-yl)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 1J4 "Create component" 2013-02-12 RCSB 1J4 "Initial release" 2013-05-29 RCSB #