data_JDG # _chem_comp.id JDG _chem_comp.name "2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H49 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-31 _chem_comp.pdbx_modified_date 2019-02-22 _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 523.753 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDG _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 6MBO _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 JDG C10 C1 C 0 1 N N N -31.996 16.200 17.978 9.311 0.148 0.353 C10 JDG 1 JDG C13 C2 C 0 1 N N N -32.174 15.159 19.967 8.522 -1.601 -1.084 C13 JDG 2 JDG C15 C3 C 0 1 Y N N -26.956 20.464 22.152 0.535 0.392 0.269 C15 JDG 3 JDG C17 C4 C 0 1 N N N -25.736 22.671 21.342 -1.913 -0.210 0.372 C17 JDG 4 JDG C20 C5 C 0 1 N N N -23.149 23.447 19.386 -4.863 -1.241 -1.620 C20 JDG 5 JDG C21 C6 C 0 1 N N N -21.894 24.265 19.061 -6.368 -0.967 -1.587 C21 JDG 6 JDG C24 C7 C 0 1 N N N -21.518 26.749 16.565 -8.975 -2.063 -1.711 C24 JDG 7 JDG C26 C8 C 0 1 N N N -23.225 26.255 18.870 -6.389 -1.053 0.835 C26 JDG 8 JDG C01 C9 C 0 1 N N N -29.708 22.324 18.406 0.385 -4.568 0.478 C01 JDG 9 JDG C03 C10 C 0 1 Y N N -29.055 21.103 20.336 1.168 -2.325 0.375 C03 JDG 10 JDG C04 C11 C 0 1 Y N N -29.145 19.936 21.121 2.185 -1.373 0.313 C04 JDG 11 JDG C06 C12 C 0 1 N N N -30.412 17.985 21.775 4.475 -0.739 0.243 C06 JDG 12 JDG C07 C13 C 0 1 N N N -31.826 17.363 21.525 5.868 -1.371 0.245 C07 JDG 13 JDG C08 C14 C 0 1 N N N -32.184 17.214 20.014 6.928 -0.270 0.176 C08 JDG 14 JDG C11 C15 C 0 1 N N N -31.804 14.943 17.598 10.270 0.033 -0.851 C11 JDG 15 JDG C12 C16 C 0 1 N N N -31.855 14.133 18.826 10.039 -1.420 -1.343 C12 JDG 16 JDG C14 C17 C 0 1 Y N N -28.114 19.612 22.017 1.872 -0.029 0.261 C14 JDG 17 JDG C16 C18 C 0 1 Y N N -26.892 21.616 21.362 -0.486 -0.563 0.340 C16 JDG 18 JDG C19 C19 C 0 1 N N N -24.193 24.258 19.981 -4.220 -0.686 -0.347 C19 JDG 19 JDG C23 C20 C 0 1 N N N -21.230 26.007 17.889 -8.421 -1.480 -0.410 C23 JDG 20 JDG C25 C21 C 0 1 N N N -20.649 26.934 18.975 -9.004 -2.243 0.781 C25 JDG 21 JDG C27 C22 C 0 1 N N N -24.484 25.464 19.243 -4.884 -1.330 0.874 C27 JDG 22 JDG C29 C23 C 0 1 N N N -23.906 21.661 22.890 -1.531 1.684 1.802 C29 JDG 23 JDG C30 C24 C 0 1 N N N -24.754 20.691 23.709 -0.582 2.367 0.858 C30 JDG 24 JDG C31 C25 C 0 1 N N N -24.048 20.061 24.974 -0.680 3.861 0.686 C31 JDG 25 JDG C32 C26 C 0 1 N N N -23.570 18.761 24.320 -2.025 4.214 0.049 C32 JDG 26 JDG C33 C27 C 0 1 N N N -23.005 17.778 25.348 -2.124 5.731 -0.125 C33 JDG 27 JDG C34 C28 C 0 1 N N N -22.719 18.440 26.700 -0.989 6.216 -1.029 C34 JDG 28 JDG C35 C29 C 0 1 N N N -23.956 19.110 27.312 0.356 5.863 -0.392 C35 JDG 29 JDG C36 C30 C 0 1 N N N -24.833 19.796 26.264 0.456 4.346 -0.218 C36 JDG 30 JDG C38 C31 C 0 1 Y N N -27.940 21.937 20.453 -0.152 -1.925 0.388 C38 JDG 31 JDG N09 N1 N 0 1 N N N -31.697 16.242 19.536 8.266 -0.877 0.179 N09 JDG 32 JDG N18 N2 N 0 1 N N N -25.450 23.436 20.054 -2.788 -0.996 -0.346 N18 JDG 33 JDG N22 N3 N 0 1 N N N -22.226 25.408 18.256 -6.957 -1.604 -0.402 N22 JDG 34 JDG N28 N4 N 0 1 N N N -24.748 22.759 22.420 -2.398 0.789 1.028 N28 JDG 35 JDG N37 N5 N 0 1 N N N -25.912 20.047 23.117 0.302 1.732 0.199 N37 JDG 36 JDG O02 O1 O 0 1 N N N -30.091 21.424 19.439 1.477 -3.648 0.419 O02 JDG 37 JDG O05 O2 O 0 1 N N N -30.309 19.124 20.956 3.485 -1.768 0.307 O05 JDG 38 JDG H1 H1 H 0 1 N N N -31.310 16.870 17.440 9.856 -0.031 1.280 H1 JDG 39 JDG H2 H2 H 0 1 N N N -33.035 16.504 17.781 8.858 1.140 0.376 H2 JDG 40 JDG H3 H3 H 0 1 N N N -33.259 15.244 20.126 7.944 -1.162 -1.897 H3 JDG 41 JDG H4 H4 H 0 1 N N N -31.687 14.863 20.908 8.279 -2.658 -0.974 H4 JDG 42 JDG H5 H5 H 0 1 N N N -23.533 23.002 18.456 -4.690 -2.316 -1.677 H5 JDG 43 JDG H6 H6 H 0 1 N N N -22.878 22.647 20.090 -4.424 -0.755 -2.491 H6 JDG 44 JDG H7 H7 H 0 1 N N N -21.182 23.631 18.512 -6.541 0.108 -1.544 H7 JDG 45 JDG H8 H8 H 0 1 N N N -21.433 24.606 19.999 -6.832 -1.374 -2.486 H8 JDG 46 JDG H9 H9 H 0 1 N N N -20.615 27.286 16.241 -8.700 -3.115 -1.783 H9 JDG 47 JDG H10 H10 H 0 1 N N N -21.808 26.021 15.793 -10.061 -1.971 -1.716 H10 JDG 48 JDG H11 H11 H 0 1 N N N -22.337 27.467 16.718 -8.560 -1.519 -2.559 H11 JDG 49 JDG H12 H12 H 0 1 N N N -22.802 26.703 19.781 -6.866 -1.522 1.695 H12 JDG 50 JDG H13 H13 H 0 1 N N N -23.500 27.052 18.163 -6.561 0.023 0.866 H13 JDG 51 JDG H14 H14 H 0 1 N N N -30.571 22.522 17.753 0.770 -5.588 0.509 H14 JDG 52 JDG H15 H15 H 0 1 N N N -29.362 23.268 18.852 -0.205 -4.375 1.374 H15 JDG 53 JDG H16 H16 H 0 1 N N N -28.895 21.878 17.815 -0.243 -4.444 -0.404 H16 JDG 54 JDG H17 H17 H 0 1 N N N -29.629 17.259 21.511 4.373 -0.081 1.106 H17 JDG 55 JDG H18 H18 H 0 1 N N N -30.307 18.270 22.832 4.340 -0.162 -0.672 H18 JDG 56 JDG H19 H19 H 0 1 N N N -32.579 18.010 21.999 6.003 -1.949 1.160 H19 JDG 57 JDG H20 H20 H 0 1 N N N -31.854 16.366 21.989 5.971 -2.029 -0.618 H20 JDG 58 JDG H21 H21 H 0 1 N N N -31.817 18.098 19.473 6.793 0.308 -0.738 H21 JDG 59 JDG H22 H22 H 0 1 N N N -33.277 17.150 19.913 6.826 0.387 1.040 H22 JDG 60 JDG H23 H23 H 0 1 N N N -32.595 14.630 16.901 10.002 0.750 -1.627 H23 JDG 61 JDG H24 H24 H 0 1 N N N -30.823 14.837 17.111 11.304 0.173 -0.535 H24 JDG 62 JDG H25 H25 H 0 1 N N N -32.646 13.372 18.756 10.622 -2.129 -0.756 H25 JDG 63 JDG H26 H26 H 0 1 N N N -30.888 13.641 19.006 10.267 -1.513 -2.405 H26 JDG 64 JDG H27 H27 H 0 1 N N N -28.188 18.714 22.613 2.663 0.704 0.213 H27 JDG 65 JDG H28 H28 H 0 1 N N N -23.897 24.527 21.006 -4.358 0.395 -0.310 H28 JDG 66 JDG H29 H29 H 0 1 N N N -20.429 25.290 17.655 -8.696 -0.428 -0.337 H29 JDG 67 JDG H30 H30 H 0 1 N N N -20.464 26.355 19.892 -8.728 -3.295 0.708 H30 JDG 68 JDG H31 H31 H 0 1 N N N -19.703 27.368 18.619 -8.609 -1.828 1.708 H31 JDG 69 JDG H32 H32 H 0 1 N N N -21.365 27.741 19.189 -10.090 -2.151 0.775 H32 JDG 70 JDG H33 H33 H 0 1 N N N -25.131 26.105 19.860 -4.459 -0.907 1.784 H33 JDG 71 JDG H34 H34 H 0 1 N N N -25.013 25.190 18.318 -4.711 -2.406 0.857 H34 JDG 72 JDG H35 H35 H 0 1 N N N -23.474 21.133 22.027 -0.967 1.107 2.533 H35 JDG 73 JDG H36 H36 H 0 1 N N N -23.096 22.061 23.518 -2.137 2.431 2.314 H36 JDG 74 JDG H38 H38 H 0 1 N N N -23.169 20.677 25.217 -0.601 4.345 1.660 H38 JDG 75 JDG H39 H39 H 0 1 N N N -24.420 18.288 23.806 -2.104 3.731 -0.925 H39 JDG 76 JDG H40 H40 H 0 1 N N N -22.785 18.999 23.587 -2.834 3.869 0.692 H40 JDG 77 JDG H41 H41 H 0 1 N N N -23.734 16.968 25.499 -3.083 5.983 -0.580 H41 JDG 78 JDG H42 H42 H 0 1 N N N -22.067 17.358 24.956 -2.046 6.215 0.848 H42 JDG 79 JDG H43 H43 H 0 1 N N N -22.356 17.671 27.397 -1.068 5.733 -2.003 H43 JDG 80 JDG H44 H44 H 0 1 N N N -21.940 19.204 26.559 -1.060 7.297 -1.153 H44 JDG 81 JDG H45 H45 H 0 1 N N N -23.624 19.864 28.041 1.165 6.209 -1.036 H45 JDG 82 JDG H46 H46 H 0 1 N N N -24.555 18.343 27.825 0.435 6.346 0.582 H46 JDG 83 JDG H47 H47 H 0 1 N N N -25.193 20.753 26.668 1.414 4.095 0.236 H47 JDG 84 JDG H48 H48 H 0 1 N N N -25.692 19.148 26.035 0.377 3.863 -1.191 H48 JDG 85 JDG H49 H49 H 0 1 N N N -27.873 22.831 19.850 -0.936 -2.666 0.437 H49 JDG 86 JDG H37 H37 H 0 1 N N N -26.081 23.392 19.279 -2.456 -1.755 -0.850 H37 JDG 87 # # 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 JDG C24 C23 SING N N 1 JDG C11 C10 SING N N 2 JDG C11 C12 SING N N 3 JDG C23 N22 SING N N 4 JDG C23 C25 SING N N 5 JDG C10 N09 SING N N 6 JDG N22 C26 SING N N 7 JDG N22 C21 SING N N 8 JDG C01 O02 SING N N 9 JDG C12 C13 SING N N 10 JDG C26 C27 SING N N 11 JDG C21 C20 SING N N 12 JDG C27 C19 SING N N 13 JDG C20 C19 SING N N 14 JDG O02 C03 SING N N 15 JDG N09 C13 SING N N 16 JDG N09 C08 SING N N 17 JDG C19 N18 SING N N 18 JDG C08 C07 SING N N 19 JDG N18 C17 SING N N 20 JDG C03 C38 SING Y N 21 JDG C03 C04 DOUB Y N 22 JDG C38 C16 DOUB Y N 23 JDG O05 C04 SING N N 24 JDG O05 C06 SING N N 25 JDG C04 C14 SING Y N 26 JDG C17 C16 SING N N 27 JDG C17 N28 DOUB N N 28 JDG C16 C15 SING Y N 29 JDG C07 C06 SING N N 30 JDG C14 C15 DOUB Y N 31 JDG C15 N37 SING N N 32 JDG N28 C29 SING N N 33 JDG C29 C30 SING N N 34 JDG N37 C30 DOUB N N 35 JDG C30 C31 SING N N 36 JDG C32 C31 SING N N 37 JDG C32 C33 SING N N 38 JDG C31 C36 SING N N 39 JDG C33 C34 SING N N 40 JDG C36 C35 SING N N 41 JDG C34 C35 SING N N 42 JDG C10 H1 SING N N 43 JDG C10 H2 SING N N 44 JDG C13 H3 SING N N 45 JDG C13 H4 SING N N 46 JDG C20 H5 SING N N 47 JDG C20 H6 SING N N 48 JDG C21 H7 SING N N 49 JDG C21 H8 SING N N 50 JDG C24 H9 SING N N 51 JDG C24 H10 SING N N 52 JDG C24 H11 SING N N 53 JDG C26 H12 SING N N 54 JDG C26 H13 SING N N 55 JDG C01 H14 SING N N 56 JDG C01 H15 SING N N 57 JDG C01 H16 SING N N 58 JDG C06 H17 SING N N 59 JDG C06 H18 SING N N 60 JDG C07 H19 SING N N 61 JDG C07 H20 SING N N 62 JDG C08 H21 SING N N 63 JDG C08 H22 SING N N 64 JDG C11 H23 SING N N 65 JDG C11 H24 SING N N 66 JDG C12 H25 SING N N 67 JDG C12 H26 SING N N 68 JDG C14 H27 SING N N 69 JDG C19 H28 SING N N 70 JDG C23 H29 SING N N 71 JDG C25 H30 SING N N 72 JDG C25 H31 SING N N 73 JDG C25 H32 SING N N 74 JDG C27 H33 SING N N 75 JDG C27 H34 SING N N 76 JDG C29 H35 SING N N 77 JDG C29 H36 SING N N 78 JDG C31 H38 SING N N 79 JDG C32 H39 SING N N 80 JDG C32 H40 SING N N 81 JDG C33 H41 SING N N 82 JDG C33 H42 SING N N 83 JDG C34 H43 SING N N 84 JDG C34 H44 SING N N 85 JDG C35 H45 SING N N 86 JDG C35 H46 SING N N 87 JDG C36 H47 SING N N 88 JDG C36 H48 SING N N 89 JDG C38 H49 SING N N 90 JDG N18 H37 SING N N 91 # # 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 JDG SMILES ACDLabs 12.01 "C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC" JDG InChI InChI 1.03 "InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)" JDG InChIKey InChI 1.03 CEYUGMZUIYBLTQ-UHFFFAOYSA-N JDG SMILES_CANONICAL CACTVS 3.385 "COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C" JDG SMILES CACTVS 3.385 "COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C" JDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5" JDG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5" # # 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 JDG "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine" JDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclohexyl-7-methoxy-~{N}-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-3~{H}-1,4-benzodiazepin-5-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JDG "Create component" 2018-08-31 RCSB JDG "Initial release" 2019-02-27 RCSB ##