data_D8C # _chem_comp.id D8C _chem_comp.name "N-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1H-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-17 _chem_comp.pdbx_modified_date 2019-11-08 _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 545.050 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8C _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 6KG2 _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 D8C C16 C1 C 0 1 Y N N -62.423 28.293 -32.180 5.101 -0.177 0.053 C16 D8C 1 D8C C18 C2 C 0 1 N N N -59.818 27.901 -32.137 4.342 -2.425 -0.764 C18 D8C 2 D8C C20 C3 C 0 1 Y N N -64.046 31.395 -21.616 -5.146 0.871 1.262 C20 D8C 3 D8C C21 C4 C 0 1 Y N N -65.105 31.868 -22.399 -5.405 -0.063 0.261 C21 D8C 4 D8C C22 C5 C 0 1 N N N -63.685 28.700 -35.706 8.066 -1.309 1.944 C22 D8C 5 D8C C15 C6 C 0 1 Y N N -63.620 28.504 -31.446 4.873 1.171 0.333 C15 D8C 6 D8C C13 C7 C 0 1 Y N N -62.383 28.455 -29.349 2.616 0.940 -0.421 C13 D8C 7 D8C C12 C8 C 0 1 Y N N -61.192 28.226 -30.069 2.839 -0.418 -0.706 C12 D8C 8 D8C C11 C9 C 0 1 N N N -62.264 28.536 -27.884 1.290 1.519 -0.676 C11 D8C 9 D8C C10 C10 C 0 1 N N N -59.817 28.143 -28.073 0.628 -0.643 -1.453 C10 D8C 10 D8C C8 C11 C 0 1 N N N -60.770 28.416 -25.811 -1.047 1.220 -1.531 C8 D8C 11 D8C C9 C12 C 0 1 N N N -61.045 28.384 -27.292 0.334 0.718 -1.196 C9 D8C 12 D8C C3 C13 C 0 1 Y N N -62.911 30.603 -23.596 -3.436 1.852 -0.111 C3 D8C 13 D8C C4 C14 C 0 1 Y N N -63.969 31.081 -24.399 -3.694 0.909 -1.110 C4 D8C 14 D8C C2 C15 C 0 1 Y N N -62.946 30.770 -22.202 -4.171 1.825 1.078 C2 D8C 15 D8C C1 C16 C 0 1 Y N N -65.081 31.702 -23.795 -4.674 -0.039 -0.924 C1 D8C 16 D8C C6 C17 C 0 1 N N N -63.222 28.478 -25.591 -0.146 3.520 -1.084 C6 D8C 17 D8C C5 C18 C 0 1 N N N -61.729 29.936 -24.180 -2.390 2.873 -0.310 C5 D8C 18 D8C O5 O1 O 0 1 N N N -67.960 31.564 -23.278 -5.942 -2.339 -1.550 O5 D8C 19 D8C S1 S1 S 0 1 N N N -67.695 32.649 -22.301 -6.194 -2.548 -0.168 S1 D8C 20 D8C O4 O2 O 0 1 N N N -68.485 32.750 -21.062 -7.347 -3.256 0.268 O4 D8C 21 D8C C27 C19 C 0 1 N N N -67.497 34.219 -23.221 -4.709 -3.179 0.662 C27 D8C 22 D8C N2 N1 N 0 1 N N N -66.126 32.492 -21.717 -6.394 -1.023 0.447 N2 D8C 23 D8C CL1 CL1 CL 0 0 N N N -64.114 31.635 -19.913 -6.059 0.836 2.737 CL1 D8C 24 D8C O2 O3 O 0 1 N N N -60.611 30.285 -23.766 -2.559 4.005 0.100 O2 D8C 25 D8C N1 N2 N 0 1 N N N -61.922 29.011 -25.146 -1.246 2.551 -0.947 N1 D8C 26 D8C C7 C20 C 0 1 N N N -63.517 28.764 -27.064 1.063 2.964 -0.332 C7 D8C 27 D8C C14 C21 C 0 1 Y N N -63.609 28.595 -30.031 3.650 1.728 0.101 C14 D8C 28 D8C C17 C22 C 0 1 Y N N -61.189 28.144 -31.474 4.087 -0.970 -0.465 C17 D8C 29 D8C O3 O4 O 0 1 N N N -59.958 28.088 -29.437 1.837 -1.169 -1.211 O3 D8C 30 D8C O1 O5 O 0 1 N N N -58.741 28.008 -27.500 -0.245 -1.359 -1.910 O1 D8C 31 D8C N3 N3 N 0 1 N N N -62.555 28.202 -33.577 6.356 -0.729 0.291 N3 D8C 32 D8C C23 C23 C 0 1 N N N -63.746 28.815 -34.168 6.719 -0.622 1.711 C23 D8C 33 D8C C24 C24 C 0 1 N N N -62.383 26.805 -33.980 7.377 -0.101 -0.560 C24 D8C 34 D8C C25 C25 C 0 1 N N N -62.255 26.735 -35.506 8.725 -0.789 -0.326 C25 D8C 35 D8C N4 N4 N 0 1 N N N -63.431 27.322 -36.168 9.087 -0.681 1.094 N4 D8C 36 D8C C26 C26 C 0 1 N N N -63.132 27.354 -37.597 10.412 -1.263 1.345 C26 D8C 37 D8C H1 H1 H 0 1 N N N -59.338 28.867 -32.352 4.109 -3.023 0.117 H1 D8C 38 D8C H2 H2 H 0 1 N N N -59.180 27.318 -31.456 3.711 -2.741 -1.594 H2 D8C 39 D8C H3 H3 H 0 1 N N N -59.958 27.344 -33.075 5.390 -2.563 -1.031 H3 D8C 40 D8C H4 H4 H 0 1 N N N -62.877 29.349 -36.075 8.351 -1.205 2.991 H4 D8C 41 D8C H5 H5 H 0 1 N N N -64.646 29.038 -36.122 7.983 -2.366 1.693 H5 D8C 42 D8C H6 H6 H 0 1 N N N -64.557 28.597 -31.976 5.671 1.778 0.735 H6 D8C 43 D8C H7 H7 H 0 1 N N N -60.613 27.393 -25.439 -1.158 1.279 -2.614 H7 D8C 44 D8C H8 H8 H 0 1 N N N -59.872 29.020 -25.612 -1.790 0.532 -1.128 H8 D8C 45 D8C H9 H9 H 0 1 N N N -63.927 30.971 -25.473 -3.128 0.928 -2.030 H9 D8C 46 D8C H10 H10 H 0 1 N N N -62.129 30.418 -21.590 -3.974 2.553 1.852 H10 D8C 47 D8C H11 H11 H 0 1 N N N -65.907 32.047 -24.399 -4.874 -0.767 -1.696 H11 D8C 48 D8C H12 H12 H 0 1 N N N -64.015 28.935 -24.980 0.102 3.650 -2.138 H12 D8C 49 D8C H13 H13 H 0 1 N N N -63.224 27.389 -25.439 -0.442 4.477 -0.654 H13 D8C 50 D8C H14 H14 H 0 1 N N N -67.299 35.037 -22.513 -3.862 -2.533 0.431 H14 D8C 51 D8C H15 H15 H 0 1 N N N -66.654 34.129 -23.922 -4.872 -3.192 1.739 H15 D8C 52 D8C H16 H16 H 0 1 N N N -68.419 34.434 -23.782 -4.500 -4.190 0.313 H16 D8C 53 D8C H17 H17 H 0 1 N N N -66.209 32.004 -20.848 -7.201 -0.800 0.936 H17 D8C 54 D8C H18 H18 H 0 1 N N N -63.844 29.808 -27.176 0.890 3.055 0.740 H18 D8C 55 D8C H19 H19 H 0 1 N N N -64.313 28.091 -27.416 1.948 3.540 -0.602 H19 D8C 56 D8C H20 H20 H 0 1 N N N -64.524 28.769 -29.485 3.479 2.771 0.319 H20 D8C 57 D8C H21 H21 H 0 1 N N N -63.790 29.876 -33.883 5.954 -1.105 2.319 H21 D8C 58 D8C H22 H22 H 0 1 N N N -64.644 28.298 -33.799 6.794 0.430 1.988 H22 D8C 59 D8C H23 H23 H 0 1 N N N -63.255 26.218 -33.656 7.093 -0.205 -1.607 H23 D8C 60 D8C H24 H24 H 0 1 N N N -61.473 26.397 -33.515 7.460 0.956 -0.308 H24 D8C 61 D8C H25 H25 H 0 1 N N N -62.161 25.682 -35.810 8.649 -1.840 -0.604 H25 D8C 62 D8C H26 H26 H 0 1 N N N -61.356 27.288 -35.816 9.489 -0.306 -0.935 H26 D8C 63 D8C H28 H28 H 0 1 N N N -62.940 26.332 -37.955 10.386 -2.332 1.129 H28 D8C 64 D8C H29 H29 H 0 1 N N N -63.989 27.778 -38.141 11.149 -0.781 0.702 H29 D8C 65 D8C H30 H30 H 0 1 N N N -62.242 27.976 -37.771 10.684 -1.110 2.389 H30 D8C 66 # # 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 D8C C26 N4 SING N N 1 D8C N4 C22 SING N N 2 D8C N4 C25 SING N N 3 D8C C22 C23 SING N N 4 D8C C25 C24 SING N N 5 D8C C23 N3 SING N N 6 D8C C24 N3 SING N N 7 D8C N3 C16 SING N N 8 D8C C16 C17 DOUB Y N 9 D8C C16 C15 SING Y N 10 D8C C18 C17 SING N N 11 D8C C17 C12 SING Y N 12 D8C C15 C14 DOUB Y N 13 D8C C12 O3 SING N N 14 D8C C12 C13 DOUB Y N 15 D8C C14 C13 SING Y N 16 D8C O3 C10 SING N N 17 D8C C13 C11 SING N N 18 D8C C10 O1 DOUB N N 19 D8C C10 C9 SING N N 20 D8C C11 C9 DOUB N N 21 D8C C11 C7 SING N N 22 D8C C9 C8 SING N N 23 D8C C7 C6 SING N N 24 D8C C8 N1 SING N N 25 D8C C6 N1 SING N N 26 D8C N1 C5 SING N N 27 D8C C4 C1 DOUB Y N 28 D8C C4 C3 SING Y N 29 D8C C5 O2 DOUB N N 30 D8C C5 C3 SING N N 31 D8C C1 C21 SING Y N 32 D8C C3 C2 DOUB Y N 33 D8C O5 S1 DOUB N N 34 D8C C27 S1 SING N N 35 D8C C21 N2 SING N N 36 D8C C21 C20 DOUB Y N 37 D8C S1 N2 SING N N 38 D8C S1 O4 DOUB N N 39 D8C C2 C20 SING Y N 40 D8C C20 CL1 SING N N 41 D8C C18 H1 SING N N 42 D8C C18 H2 SING N N 43 D8C C18 H3 SING N N 44 D8C C22 H4 SING N N 45 D8C C22 H5 SING N N 46 D8C C15 H6 SING N N 47 D8C C8 H7 SING N N 48 D8C C8 H8 SING N N 49 D8C C4 H9 SING N N 50 D8C C2 H10 SING N N 51 D8C C1 H11 SING N N 52 D8C C6 H12 SING N N 53 D8C C6 H13 SING N N 54 D8C C27 H14 SING N N 55 D8C C27 H15 SING N N 56 D8C C27 H16 SING N N 57 D8C N2 H17 SING N N 58 D8C C7 H18 SING N N 59 D8C C7 H19 SING N N 60 D8C C14 H20 SING N N 61 D8C C23 H21 SING N N 62 D8C C23 H22 SING N N 63 D8C C24 H23 SING N N 64 D8C C24 H24 SING N N 65 D8C C25 H25 SING N N 66 D8C C25 H26 SING N N 67 D8C C26 H28 SING N N 68 D8C C26 H29 SING N N 69 D8C C26 H30 SING N N 70 # # 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 D8C InChI InChI 1.03 "InChI=1S/C26H29ClN4O5S/c1-16-23(30-12-10-29(2)11-13-30)7-5-19-18-8-9-31(15-20(18)26(33)36-24(16)19)25(32)17-4-6-22(21(27)14-17)28-37(3,34)35/h4-7,14,28H,8-13,15H2,1-3H3" D8C InChIKey InChI 1.03 DHJUEJALVPLBJH-UHFFFAOYSA-N D8C SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C" D8C SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc3C4=C(CN(CC4)C(=O)c5ccc(N[S](C)(=O)=O)c(Cl)c5)C(=O)Oc3c2C" D8C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1OC(=O)C3=C2CCN(C3)C(=O)c4ccc(c(c4)Cl)NS(=O)(=O)C)N5CCN(CC5)C" D8C SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1OC(=O)C3=C2CCN(C3)C(=O)c4ccc(c(c4)Cl)NS(=O)(=O)C)N5CCN(CC5)C" # _pdbx_chem_comp_identifier.comp_id D8C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[2-chloranyl-4-[[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl]carbonyl]phenyl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8C "Create component" 2019-07-17 PDBJ D8C "Initial release" 2019-11-13 RCSB ##