data_J1Q # _chem_comp.id J1Q _chem_comp.name "1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 501.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1Q _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 6QGK _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 J1Q C30 C1 C 0 1 N N N -2.285 -2.456 16.890 -0.419 5.106 -0.690 C30 J1Q 1 J1Q C29 C2 C 0 1 N N N -2.288 -1.703 18.163 0.243 3.969 0.091 C29 J1Q 2 J1Q C28 C3 C 0 1 N N N -0.879 -1.595 18.673 1.070 3.107 -0.865 C28 J1Q 3 J1Q C27 C4 C 0 1 N N N -0.887 -0.594 19.790 1.637 1.906 -0.106 C27 J1Q 4 J1Q N5 N1 N 0 1 N N N 0.487 -0.456 20.433 2.528 1.148 -0.988 N5 J1Q 5 J1Q C23 C5 C 0 1 N N N 1.036 -1.580 21.244 3.956 1.470 -1.040 C23 J1Q 6 J1Q C24 C6 C 0 1 N N N 0.637 -1.500 22.721 4.705 0.640 0.005 C24 J1Q 7 J1Q C25 C7 C 0 1 N N N 1.412 -2.589 23.543 6.196 0.977 -0.049 C25 J1Q 8 J1Q C26 C8 C 0 1 N N N 1.014 -2.434 25.012 6.944 0.147 0.996 C26 J1Q 9 J1Q C22 C9 C 0 1 N N N 1.184 0.674 20.288 2.033 0.154 -1.753 C22 J1Q 10 J1Q O2 O1 O 0 1 N N N 2.263 0.883 20.837 2.785 -0.534 -2.417 O2 J1Q 11 J1Q C18 C10 C 0 1 Y N N 0.793 1.752 19.347 0.579 -0.101 -1.783 C18 J1Q 12 J1Q N4 N2 N 0 1 Y N N 0.635 1.515 18.083 -0.349 0.582 -1.142 N4 J1Q 13 J1Q C19 C11 C 0 1 Y N N 0.577 3.100 19.625 -0.081 -1.120 -2.510 C19 J1Q 14 J1Q C20 C12 C 0 1 Y N N 0.312 3.666 18.382 -1.398 -0.967 -2.236 C20 J1Q 15 J1Q C21 C13 C 0 1 N N N -0.027 5.086 18.089 -2.527 -1.811 -2.769 C21 J1Q 16 J1Q N3 N3 N 0 1 Y N N 0.347 2.662 17.477 -1.510 0.095 -1.395 N3 J1Q 17 J1Q C13 C14 C 0 1 Y N N 0.252 2.752 16.021 -2.713 0.582 -0.877 C13 J1Q 18 J1Q C14 C15 C 0 1 Y N N -0.829 3.217 15.310 -3.800 0.786 -1.714 C14 J1Q 19 J1Q C15 C16 C 0 1 Y N N -0.715 3.288 13.973 -4.988 1.268 -1.199 C15 J1Q 20 J1Q C16 C17 C 0 1 Y N N 0.407 2.832 13.294 -5.104 1.549 0.151 C16 J1Q 21 J1Q C17 C18 C 0 1 Y N N 1.490 2.338 14.040 -4.033 1.350 0.998 C17 J1Q 22 J1Q C12 C19 C 0 1 Y N N 1.407 2.346 15.392 -2.828 0.860 0.493 C12 J1Q 23 J1Q C11 C20 C 0 1 N N N 2.582 1.815 16.216 -1.678 0.645 1.393 C11 J1Q 24 J1Q O1 O2 O 0 1 N N N 3.174 2.579 17.014 -1.074 1.598 1.846 O1 J1Q 25 J1Q N1 N4 N 0 1 N N N 3.004 0.561 16.032 -1.298 -0.608 1.714 N1 J1Q 26 J1Q C7 C21 C 0 1 N N N 2.256 -0.427 15.230 -1.914 -1.778 1.078 C7 J1Q 27 J1Q C6 C22 C 0 1 Y N N 2.067 -1.757 15.927 -0.844 -2.768 0.693 C6 J1Q 28 J1Q C4 C23 C 0 1 Y N N 1.285 -2.720 15.320 -1.206 -3.822 -0.135 C4 J1Q 29 J1Q C3 C24 C 0 1 Y N N 1.105 -3.947 15.932 -0.273 -4.766 -0.514 C3 J1Q 30 J1Q C2 C25 C 0 1 Y N N 1.738 -4.208 17.125 1.030 -4.662 -0.065 C2 J1Q 31 J1Q C1 C26 C 0 1 Y N N 2.488 -3.267 17.783 1.391 -3.612 0.754 C1 J1Q 32 J1Q C5 C27 C 0 1 Y N N 2.672 -2.026 17.135 0.456 -2.657 1.133 C5 J1Q 33 J1Q C10 C28 C 0 1 N N N 3.495 -0.974 17.795 0.929 -1.525 2.006 C10 J1Q 34 J1Q C8 C29 C 0 1 N N S 4.098 0.018 16.838 -0.244 -0.857 2.711 C8 J1Q 35 J1Q C9 C30 C 0 1 N N N 5.210 -0.657 16.055 0.212 0.469 3.323 C9 J1Q 36 J1Q N2 N5 N 0 1 N N N 6.010 0.379 15.404 -0.921 1.110 4.004 N2 J1Q 37 J1Q H1 H1 H 0 1 N N N -3.314 -2.539 16.510 0.349 5.769 -1.087 H1 J1Q 38 J1Q H2 H2 H 0 1 N N N -1.664 -1.927 16.153 -1.001 4.690 -1.513 H2 J1Q 39 J1Q H3 H3 H 0 1 N N N -1.875 -3.462 17.060 -1.078 5.667 -0.027 H3 J1Q 40 J1Q H4 H4 H 0 1 N N N -2.697 -0.696 17.994 0.894 4.387 0.859 H4 J1Q 41 J1Q H5 H5 H 0 1 N N N -2.908 -2.231 18.902 -0.526 3.356 0.562 H5 J1Q 42 J1Q H6 H6 H 0 1 N N N -0.537 -2.572 19.045 0.435 2.756 -1.678 H6 J1Q 43 J1Q H7 H7 H 0 1 N N N -0.212 -1.255 17.867 1.889 3.700 -1.272 H7 J1Q 44 J1Q H8 H8 H 0 1 N N N -1.193 0.384 19.390 2.197 2.255 0.762 H8 J1Q 45 J1Q H9 H9 H 0 1 N N N -1.607 -0.919 20.555 0.820 1.264 0.223 H9 J1Q 46 J1Q H10 H10 H 0 1 N N N 0.661 -2.528 20.830 4.345 1.241 -2.032 H10 J1Q 47 J1Q H11 H11 H 0 1 N N N 2.134 -1.559 21.175 4.097 2.531 -0.831 H11 J1Q 48 J1Q H12 H12 H 0 1 N N N 0.885 -0.502 23.112 4.316 0.870 0.997 H12 J1Q 49 J1Q H13 H13 H 0 1 N N N -0.445 -1.673 22.816 4.564 -0.420 -0.204 H13 J1Q 50 J1Q H14 H14 H 0 1 N N N 1.140 -3.593 23.185 6.585 0.748 -1.041 H14 J1Q 51 J1Q H15 H15 H 0 1 N N N 2.496 -2.442 23.431 6.337 2.038 0.160 H15 J1Q 52 J1Q H16 H16 H 0 1 N N N 1.542 -3.186 25.617 6.804 -0.913 0.787 H16 J1Q 53 J1Q H17 H17 H 0 1 N N N 1.285 -1.427 25.361 8.007 0.387 0.957 H17 J1Q 54 J1Q H18 H18 H 0 1 N N N -0.072 -2.578 25.115 6.556 0.377 1.988 H18 J1Q 55 J1Q H19 H19 H 0 1 N N N 0.608 3.593 20.586 0.371 -1.863 -3.150 H19 J1Q 56 J1Q H20 H20 H 0 1 N N N -1.115 5.228 18.168 -2.770 -2.590 -2.047 H20 J1Q 57 J1Q H21 H21 H 0 1 N N N 0.481 5.741 18.812 -3.402 -1.183 -2.935 H21 J1Q 58 J1Q H22 H22 H 0 1 N N N 0.302 5.339 17.070 -2.225 -2.269 -3.711 H22 J1Q 59 J1Q H23 H23 H 0 1 N N N -1.739 3.515 15.809 -3.717 0.570 -2.769 H23 J1Q 60 J1Q H24 H24 H 0 1 N N N -1.527 3.716 13.405 -5.832 1.426 -1.855 H24 J1Q 61 J1Q H25 H25 H 0 1 N N N 0.446 2.857 12.215 -6.037 1.925 0.544 H25 J1Q 62 J1Q H26 H26 H 0 1 N N N 2.372 1.959 13.545 -4.128 1.571 2.051 H26 J1Q 63 J1Q H27 H27 H 0 1 N N N 2.805 -0.601 14.293 -2.608 -2.246 1.776 H27 J1Q 64 J1Q H28 H28 H 0 1 N N N 1.264 -0.010 15.002 -2.455 -1.463 0.186 H28 J1Q 65 J1Q H29 H29 H 0 1 N N N 0.815 -2.515 14.369 -2.224 -3.905 -0.484 H29 J1Q 66 J1Q H30 H30 H 0 1 N N N 0.472 -4.695 15.477 -0.561 -5.584 -1.159 H30 J1Q 67 J1Q H31 H31 H 0 1 N N N 1.641 -5.192 17.560 1.763 -5.400 -0.354 H31 J1Q 68 J1Q H32 H32 H 0 1 N N N 2.919 -3.466 18.753 2.409 -3.532 1.105 H32 J1Q 69 J1Q H33 H33 H 0 1 N N N 4.311 -1.466 18.344 1.623 -1.913 2.751 H33 J1Q 70 J1Q H34 H34 H 0 1 N N N 2.855 -0.427 18.503 1.441 -0.786 1.389 H34 J1Q 71 J1Q H35 H35 H 0 1 N N N 4.543 0.835 17.425 -0.624 -1.514 3.493 H35 J1Q 72 J1Q H36 H36 H 0 1 N N N 4.777 -1.324 15.295 1.009 0.282 4.043 H36 J1Q 73 J1Q H37 H37 H 0 1 N N N 5.844 -1.241 16.738 0.581 1.126 2.535 H37 J1Q 74 J1Q H38 H38 H 0 1 N N N 6.749 -0.048 14.883 -1.348 0.479 4.667 H38 J1Q 75 J1Q H39 H39 H 0 1 N N N 5.429 0.909 14.786 -0.636 1.967 4.453 H39 J1Q 76 # # 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 J1Q C16 C15 DOUB Y N 1 J1Q C16 C17 SING Y N 2 J1Q C15 C14 SING Y N 3 J1Q C17 C12 DOUB Y N 4 J1Q C7 C6 SING N N 5 J1Q C7 N1 SING N N 6 J1Q C14 C13 DOUB Y N 7 J1Q C4 C6 DOUB Y N 8 J1Q C4 C3 SING Y N 9 J1Q C12 C13 SING Y N 10 J1Q C12 C11 SING N N 11 J1Q N2 C9 SING N N 12 J1Q C6 C5 SING Y N 13 J1Q C3 C2 DOUB Y N 14 J1Q C13 N3 SING N N 15 J1Q N1 C11 SING N N 16 J1Q N1 C8 SING N N 17 J1Q C9 C8 SING N N 18 J1Q C11 O1 DOUB N N 19 J1Q C8 C10 SING N N 20 J1Q C30 C29 SING N N 21 J1Q C2 C1 SING Y N 22 J1Q C5 C1 DOUB Y N 23 J1Q C5 C10 SING N N 24 J1Q N3 N4 SING Y N 25 J1Q N3 C20 SING Y N 26 J1Q N4 C18 DOUB Y N 27 J1Q C21 C20 SING N N 28 J1Q C29 C28 SING N N 29 J1Q C20 C19 DOUB Y N 30 J1Q C28 C27 SING N N 31 J1Q C18 C19 SING Y N 32 J1Q C18 C22 SING N N 33 J1Q C27 N5 SING N N 34 J1Q C22 N5 SING N N 35 J1Q C22 O2 DOUB N N 36 J1Q N5 C23 SING N N 37 J1Q C23 C24 SING N N 38 J1Q C24 C25 SING N N 39 J1Q C25 C26 SING N N 40 J1Q C30 H1 SING N N 41 J1Q C30 H2 SING N N 42 J1Q C30 H3 SING N N 43 J1Q C29 H4 SING N N 44 J1Q C29 H5 SING N N 45 J1Q C28 H6 SING N N 46 J1Q C28 H7 SING N N 47 J1Q C27 H8 SING N N 48 J1Q C27 H9 SING N N 49 J1Q C23 H10 SING N N 50 J1Q C23 H11 SING N N 51 J1Q C24 H12 SING N N 52 J1Q C24 H13 SING N N 53 J1Q C25 H14 SING N N 54 J1Q C25 H15 SING N N 55 J1Q C26 H16 SING N N 56 J1Q C26 H17 SING N N 57 J1Q C26 H18 SING N N 58 J1Q C19 H19 SING N N 59 J1Q C21 H20 SING N N 60 J1Q C21 H21 SING N N 61 J1Q C21 H22 SING N N 62 J1Q C14 H23 SING N N 63 J1Q C15 H24 SING N N 64 J1Q C16 H25 SING N N 65 J1Q C17 H26 SING N N 66 J1Q C7 H27 SING N N 67 J1Q C7 H28 SING N N 68 J1Q C4 H29 SING N N 69 J1Q C3 H30 SING N N 70 J1Q C2 H31 SING N N 71 J1Q C1 H32 SING N N 72 J1Q C10 H33 SING N N 73 J1Q C10 H34 SING N N 74 J1Q C8 H35 SING N N 75 J1Q C9 H36 SING N N 76 J1Q C9 H37 SING N N 77 J1Q N2 H38 SING N N 78 J1Q N2 H39 SING N N 79 # # 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 J1Q InChI InChI 1.03 "InChI=1S/C30H39N5O2/c1-4-6-16-33(17-7-5-2)30(37)27-18-22(3)35(32-27)28-15-11-10-14-26(28)29(36)34-21-24-13-9-8-12-23(24)19-25(34)20-31/h8-15,18,25H,4-7,16-17,19-21,31H2,1-3H3/t25-/m0/s1" J1Q InChIKey InChI 1.03 CLINUOVVDXSAST-VWLOTQADSA-N J1Q SMILES_CANONICAL CACTVS 3.385 "CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN" J1Q SMILES CACTVS 3.385 "CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[CH]3CN" J1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C" J1Q SMILES "OpenEye OEToolkits" 2.0.6 "CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C" # _pdbx_chem_comp_identifier.comp_id J1Q _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 "1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-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 J1Q "Create component" 2019-01-11 EBI J1Q "Initial release" 2019-06-12 RCSB ##