data_KJP # _chem_comp.id KJP _chem_comp.name "3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H39 Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-18 _chem_comp.pdbx_modified_date 2019-04-12 _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 712.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJP _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 6NE5 _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 KJP C10 C1 C 0 1 N N N -6.457 -14.107 93.415 2.217 1.431 -0.012 C10 KJP 1 KJP C13 C2 C 0 1 Y N N -5.441 -15.400 96.372 -0.945 0.347 -0.174 C13 KJP 2 KJP C20 C3 C 0 1 N N N -6.279 -18.292 97.778 -3.175 0.364 2.241 C20 KJP 3 KJP C21 C4 C 0 1 Y N N -3.235 -16.090 88.051 8.594 1.178 0.026 C21 KJP 4 KJP C24 C5 C 0 1 N N N -2.118 -13.858 87.437 9.097 1.992 2.340 C24 KJP 5 KJP C26 C6 C 0 1 Y N N -4.304 -14.922 90.565 5.873 1.444 0.448 C26 KJP 6 KJP C28 C7 C 0 1 Y N N -4.065 -16.960 88.957 7.704 0.851 -0.981 C28 KJP 7 KJP C01 C8 C 0 1 Y N N -3.715 -16.876 95.980 -2.186 2.188 -0.395 C01 KJP 8 KJP C02 C9 C 0 1 Y N N -2.665 -17.998 96.003 -3.170 3.191 -0.422 C02 KJP 9 KJP C03 C10 C 0 1 Y N N -1.643 -18.075 94.905 -2.804 4.419 -0.974 C03 KJP 10 KJP C05 C11 C 0 1 Y N N -1.668 -17.082 93.803 -1.533 4.650 -1.476 C05 KJP 11 KJP C06 C12 C 0 1 Y N N -2.713 -15.996 93.794 -0.555 3.689 -1.464 C06 KJP 12 KJP C07 C13 C 0 1 Y N N -3.747 -15.917 94.919 -0.889 2.440 -0.918 C07 KJP 13 KJP C08 C14 C 0 1 Y N N -4.839 -15.010 95.171 -0.140 1.259 -0.761 C08 KJP 14 KJP C09 C15 C 0 1 N N N -5.244 -13.785 94.259 1.294 1.051 -1.172 C09 KJP 15 KJP C11 C16 C 0 1 N N N -6.026 -14.940 92.170 3.674 1.219 -0.429 C11 KJP 16 KJP C14 C17 C 0 1 N N N -6.658 -14.949 97.199 -0.671 -1.052 0.198 C14 KJP 17 KJP C16 C18 C 0 1 N N N -5.882 -16.232 99.077 -3.105 -1.327 0.405 C16 KJP 18 KJP C19 C19 C 0 1 N N R -5.229 -17.197 98.132 -3.266 0.158 0.728 C19 KJP 19 KJP C23 C20 C 0 1 Y N N -2.942 -14.658 88.385 8.125 1.637 1.245 C23 KJP 20 KJP C25 C21 C 0 1 Y N N -3.483 -14.060 89.655 6.767 1.770 1.457 C25 KJP 21 KJP C27 C22 C 0 1 Y N N -4.602 -16.372 90.234 6.345 0.983 -0.773 C27 KJP 22 KJP C29 C23 C 0 1 N N N -4.357 -18.448 88.595 8.218 0.352 -2.307 C29 KJP 23 KJP C31 C24 C 0 1 N N N -3.288 -22.091 98.871 -7.964 1.827 -0.042 C31 KJP 24 KJP C32 C25 C 0 1 Y N N -3.180 -20.282 97.191 -5.576 2.384 -0.562 C32 KJP 25 KJP C33 C26 C 0 1 N N N -3.929 -20.994 96.048 -5.550 1.885 -1.984 C33 KJP 26 KJP C34 C27 C 0 1 Y N N -2.645 -18.998 97.156 -4.535 2.955 0.111 C34 KJP 27 KJP C35 C28 C 0 1 Y N N -2.065 -18.743 98.363 -4.991 3.278 1.404 C35 KJP 28 KJP C36 C29 C 0 1 N N N -1.355 -17.434 98.756 -4.176 3.927 2.493 C36 KJP 29 KJP C39 C30 C 0 1 N N N -11.596 -15.045 100.056 -0.955 -5.292 3.979 C39 KJP 30 KJP C40 C31 C 0 1 Y N N -9.347 -15.496 98.990 -1.357 -3.305 2.485 C40 KJP 31 KJP C41 C32 C 0 1 Y N N -8.059 -14.983 99.154 -1.514 -3.050 1.172 C41 KJP 32 KJP C42 C33 C 0 1 Y N N -8.106 -14.047 100.120 -1.410 -4.338 0.474 C42 KJP 33 KJP C43 C34 C 0 1 Y N N -9.442 -13.945 100.583 -1.188 -5.307 1.472 C43 KJP 34 KJP C44 C35 C 0 1 Y N N -9.805 -12.944 101.693 -1.045 -6.647 1.112 C44 KJP 35 KJP C45 C36 C 0 1 Y N N -8.714 -12.085 102.263 -1.119 -7.018 -0.197 C45 KJP 36 KJP C46 C37 C 0 1 Y N N -7.338 -12.216 101.762 -1.339 -6.062 -1.200 C46 KJP 37 KJP C47 C38 C 0 1 N N N -6.235 -11.369 102.335 -1.416 -6.481 -2.612 C47 KJP 38 KJP C50 C39 C 0 1 Y N N -6.983 -13.189 100.687 -1.485 -4.720 -0.863 C50 KJP 39 KJP N15 N1 N 0 1 N N N -6.832 -15.391 98.422 -1.735 -1.794 0.583 N15 KJP 40 KJP N18 N2 N 0 1 Y N N -4.747 -16.590 96.863 -2.198 0.916 0.065 N18 KJP 41 KJP N30 N3 N 0 1 Y N N -2.921 -20.789 98.408 -6.634 2.353 0.274 N30 KJP 42 KJP N37 N4 N 0 1 Y N N -2.225 -19.836 99.142 -6.244 2.917 1.495 N37 KJP 43 KJP N38 N5 N 0 1 Y N N -10.193 -14.837 99.885 -1.162 -4.651 2.678 N38 KJP 44 KJP O12 O1 O 0 1 N N N -4.792 -14.387 91.720 4.536 1.574 0.654 O12 KJP 45 KJP O17 O2 O 0 1 N N N -7.536 -14.239 96.662 0.453 -1.516 0.161 O17 KJP 46 KJP O48 O3 O 0 1 N N N -6.422 -10.846 103.489 -1.275 -7.780 -2.939 O48 KJP 47 KJP O49 O4 O 0 1 N N N -5.145 -11.221 101.687 -1.606 -5.653 -3.481 O49 KJP 48 KJP CL04 CL1 CL 0 0 N N N -0.425 -19.350 94.921 -3.977 5.696 -1.035 CL04 KJP 49 KJP CL22 CL2 CL 0 0 N N N -2.551 -16.669 86.540 10.302 1.004 -0.235 CL22 KJP 50 KJP H1 H1 H 0 1 N N N -6.930 -13.171 93.083 2.062 2.478 0.248 H1 KJP 51 KJP H2 H2 H 0 1 N N N -7.174 -14.688 94.013 1.992 0.805 0.852 H2 KJP 52 KJP H3 H3 H 0 1 N N N -6.651 -18.757 98.703 -2.243 -0.064 2.611 H3 KJP 53 KJP H4 H4 H 0 1 N N N -7.118 -17.833 97.235 -3.198 1.431 2.464 H4 KJP 54 KJP H5 H5 H 0 1 N N N -5.809 -19.060 97.146 -4.018 -0.127 2.726 H5 KJP 55 KJP H6 H6 H 0 1 N N N -2.774 -13.369 86.702 9.372 3.043 2.256 H6 KJP 56 KJP H7 H7 H 0 1 N N N -1.558 -13.092 87.994 8.632 1.815 3.310 H7 KJP 57 KJP H8 H8 H 0 1 N N N -1.413 -14.521 86.915 9.991 1.375 2.248 H8 KJP 58 KJP H9 H9 H 0 1 N N N -0.939 -17.137 93.009 -1.305 5.621 -1.890 H9 KJP 59 KJP H10 H10 H 0 1 N N N -2.732 -15.273 92.992 0.431 3.885 -1.859 H10 KJP 60 KJP H11 H11 H 0 1 N N N -4.402 -13.537 93.596 1.520 1.677 -2.035 H11 KJP 61 KJP H12 H12 H 0 1 N N N -5.472 -12.921 94.900 1.450 0.004 -1.431 H12 KJP 62 KJP H13 H13 H 0 1 N N N -6.787 -14.864 91.380 3.829 0.172 -0.689 H13 KJP 63 KJP H14 H14 H 0 1 N N N -5.890 -15.996 92.448 3.899 1.845 -1.292 H14 KJP 64 KJP H15 H15 H 0 1 N N N -6.397 -16.802 99.864 -3.761 -1.903 1.058 H15 KJP 65 KJP H16 H16 H 0 1 N N N -5.104 -15.600 99.531 -3.402 -1.496 -0.630 H16 KJP 66 KJP H17 H17 H 0 1 N N N -4.385 -17.682 98.643 -4.235 0.505 0.371 H17 KJP 67 KJP H18 H18 H 0 1 N N N -3.283 -13.029 89.906 6.401 2.129 2.407 H18 KJP 68 KJP H19 H19 H 0 1 N N N -5.193 -16.976 90.907 5.650 0.728 -1.560 H19 KJP 69 KJP H20 H20 H 0 1 N N N -3.566 -19.089 89.011 8.302 -0.735 -2.278 H20 KJP 70 KJP H21 H21 H 0 1 N N N -5.328 -18.744 89.018 7.526 0.642 -3.098 H21 KJP 71 KJP H22 H22 H 0 1 N N N -4.383 -18.561 87.501 9.198 0.787 -2.504 H22 KJP 72 KJP H23 H23 H 0 1 N N N -2.934 -22.227 99.904 -8.005 0.767 0.210 H23 KJP 73 KJP H24 H24 H 0 1 N N N -4.383 -22.195 98.842 -8.715 2.367 0.534 H24 KJP 74 KJP H25 H25 H 0 1 N N N -2.830 -22.853 98.223 -8.161 1.954 -1.107 H25 KJP 75 KJP H26 H26 H 0 1 N N N -3.210 -21.547 95.426 -5.747 2.714 -2.663 H26 KJP 76 KJP H27 H27 H 0 1 N N N -4.662 -21.696 96.472 -4.570 1.461 -2.202 H27 KJP 77 KJP H28 H28 H 0 1 N N N -4.450 -20.248 95.431 -6.315 1.119 -2.114 H28 KJP 78 KJP H29 H29 H 0 1 N N N -0.985 -17.513 99.789 -4.271 5.011 2.421 H29 KJP 79 KJP H30 H30 H 0 1 N N N -0.509 -17.257 98.076 -4.538 3.595 3.465 H30 KJP 80 KJP H31 H31 H 0 1 N N N -2.064 -16.596 98.684 -3.129 3.646 2.380 H31 KJP 81 KJP H32 H32 H 0 1 N N N -11.974 -14.371 100.839 -1.918 -5.585 4.397 H32 KJP 82 KJP H33 H33 H 0 1 N N N -12.116 -14.835 99.109 -0.329 -6.176 3.853 H33 KJP 83 KJP H34 H34 H 0 1 N N N -11.779 -16.089 100.351 -0.463 -4.592 4.655 H34 KJP 84 KJP H35 H35 H 0 1 N N N -9.638 -16.268 98.293 -1.378 -2.562 3.269 H35 KJP 85 KJP H36 H36 H 0 1 N N N -10.820 -12.861 102.053 -0.875 -7.393 1.874 H36 KJP 86 KJP H37 H37 H 0 1 N N N -8.940 -11.371 103.041 -1.006 -8.058 -0.465 H37 KJP 87 KJP H38 H38 H 0 1 N N N -5.969 -13.281 100.326 -1.655 -3.980 -1.632 H38 KJP 88 KJP H39 H39 H 0 1 N N N -5.646 -10.362 103.747 -1.333 -8.006 -3.877 H39 KJP 89 # # 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 KJP CL22 C21 SING N N 1 KJP C24 C23 SING N N 2 KJP C21 C23 DOUB Y N 3 KJP C21 C28 SING Y N 4 KJP C23 C25 SING Y N 5 KJP C29 C28 SING N N 6 KJP C28 C27 DOUB Y N 7 KJP C25 C26 DOUB Y N 8 KJP C27 C26 SING Y N 9 KJP C26 O12 SING N N 10 KJP O12 C11 SING N N 11 KJP C11 C10 SING N N 12 KJP C10 C09 SING N N 13 KJP C06 C05 DOUB Y N 14 KJP C06 C07 SING Y N 15 KJP C05 C03 SING Y N 16 KJP C09 C08 SING N N 17 KJP C03 CL04 SING N N 18 KJP C03 C02 DOUB Y N 19 KJP C07 C08 SING Y N 20 KJP C07 C01 DOUB Y N 21 KJP C08 C13 DOUB Y N 22 KJP C01 C02 SING Y N 23 KJP C01 N18 SING Y N 24 KJP C02 C34 SING N N 25 KJP C33 C32 SING N N 26 KJP C13 N18 SING Y N 27 KJP C13 C14 SING N N 28 KJP O17 C14 DOUB N N 29 KJP N18 C19 SING N N 30 KJP C34 C32 DOUB Y N 31 KJP C34 C35 SING Y N 32 KJP C32 N30 SING Y N 33 KJP C14 N15 SING N N 34 KJP C20 C19 SING N N 35 KJP C19 C16 SING N N 36 KJP C35 C36 SING N N 37 KJP C35 N37 DOUB Y N 38 KJP N30 C31 SING N N 39 KJP N30 N37 SING Y N 40 KJP N15 C16 SING N N 41 KJP N15 C41 SING N N 42 KJP C40 C41 DOUB Y N 43 KJP C40 N38 SING Y N 44 KJP C41 C42 SING Y N 45 KJP N38 C39 SING N N 46 KJP N38 C43 SING Y N 47 KJP C42 C43 DOUB Y N 48 KJP C42 C50 SING Y N 49 KJP C43 C44 SING Y N 50 KJP C50 C46 DOUB Y N 51 KJP O49 C47 DOUB N N 52 KJP C44 C45 DOUB Y N 53 KJP C46 C45 SING Y N 54 KJP C46 C47 SING N N 55 KJP C47 O48 SING N N 56 KJP C10 H1 SING N N 57 KJP C10 H2 SING N N 58 KJP C20 H3 SING N N 59 KJP C20 H4 SING N N 60 KJP C20 H5 SING N N 61 KJP C24 H6 SING N N 62 KJP C24 H7 SING N N 63 KJP C24 H8 SING N N 64 KJP C05 H9 SING N N 65 KJP C06 H10 SING N N 66 KJP C09 H11 SING N N 67 KJP C09 H12 SING N N 68 KJP C11 H13 SING N N 69 KJP C11 H14 SING N N 70 KJP C16 H15 SING N N 71 KJP C16 H16 SING N N 72 KJP C19 H17 SING N N 73 KJP C25 H18 SING N N 74 KJP C27 H19 SING N N 75 KJP C29 H20 SING N N 76 KJP C29 H21 SING N N 77 KJP C29 H22 SING N N 78 KJP C31 H23 SING N N 79 KJP C31 H24 SING N N 80 KJP C31 H25 SING N N 81 KJP C33 H26 SING N N 82 KJP C33 H27 SING N N 83 KJP C33 H28 SING N N 84 KJP C36 H29 SING N N 85 KJP C36 H30 SING N N 86 KJP C36 H31 SING N N 87 KJP C39 H32 SING N N 88 KJP C39 H33 SING N N 89 KJP C39 H34 SING N N 90 KJP C40 H35 SING N N 91 KJP C44 H36 SING N N 92 KJP C45 H37 SING N N 93 KJP C50 H38 SING N N 94 KJP O48 H39 SING N N 95 # # 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 KJP SMILES ACDLabs 12.01 "C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)=O)COc7cc(c(c(c7)C)Cl)C" KJP InChI InChI 1.03 "InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1" KJP InChIKey InChI 1.03 BSAYHBZFNXDOIJ-JOCHJYFZSA-N KJP SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O" KJP SMILES CACTVS 3.385 "C[CH]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O" KJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl" KJP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl" # # 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 KJP "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid" KJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4~{R})-7-chloranyl-10-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-4-methyl-1-oxidanylidene-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-indole-5-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJP "Create component" 2018-12-18 RCSB KJP "Initial release" 2019-04-17 RCSB ##