data_BQ0 # _chem_comp.id BQ0 _chem_comp.name "(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-26 _chem_comp.pdbx_modified_date 2020-02-21 _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 541.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQ0 _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 6JI5 _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 BQ0 C12 C1 C 0 1 N N N 13.975 40.300 1.356 4.154 -4.406 -0.223 C12 BQ0 1 BQ0 C14 C2 C 0 1 N N N 13.353 40.210 -1.755 3.298 -2.430 1.462 C14 BQ0 2 BQ0 C15 C3 C 0 1 N N N 13.239 38.922 -1.688 4.276 -1.243 1.433 C15 BQ0 3 BQ0 C16 C4 C 0 1 N N N 13.443 38.317 -3.237 3.813 -0.264 2.532 C16 BQ0 4 BQ0 C17 C5 C 0 1 N N N 12.796 39.177 -4.027 3.016 -1.151 3.520 C17 BQ0 5 BQ0 C18 C6 C 0 1 N N N 12.878 40.559 -3.244 2.275 -2.131 2.578 C18 BQ0 6 BQ0 C19 C7 C 0 1 Y N N 7.861 40.167 0.633 -0.990 0.767 0.015 C19 BQ0 7 BQ0 C21 C8 C 0 1 Y N N 6.131 38.991 0.969 -3.102 0.714 0.520 C21 BQ0 8 BQ0 C24 C9 C 0 1 Y N N 7.733 40.380 -1.849 -0.617 3.210 0.112 C24 BQ0 9 BQ0 C25 C10 C 0 1 Y N N 8.155 39.549 -2.901 -1.011 4.248 -0.721 C25 BQ0 10 BQ0 C28 C11 C 0 1 Y N N 8.085 42.358 -3.190 1.326 4.463 0.751 C28 BQ0 11 BQ0 C29 C12 C 0 1 Y N N 7.694 41.779 -2.002 0.554 3.322 0.851 C29 BQ0 12 BQ0 C31 C13 C 0 1 N N N 8.132 37.994 -2.786 -2.284 4.134 -1.519 C31 BQ0 13 BQ0 C32 C14 C 0 1 N N N 5.056 38.190 1.663 -4.450 0.179 0.806 C32 BQ0 14 BQ0 C01 C15 C 0 1 Y N N 9.135 42.018 1.784 1.194 1.170 -1.108 C01 BQ0 15 BQ0 C02 C16 C 0 1 Y N N 9.144 40.969 0.816 0.377 0.335 -0.345 C02 BQ0 16 BQ0 C03 C17 C 0 1 Y N N 10.275 40.627 0.034 0.851 -0.907 0.079 C03 BQ0 17 BQ0 C04 C18 C 0 1 Y N N 11.489 41.345 0.193 2.131 -1.309 -0.259 C04 BQ0 18 BQ0 C05 C19 C 0 1 Y N N 11.471 42.435 1.167 2.942 -0.468 -1.025 C05 BQ0 19 BQ0 C06 C20 C 0 1 Y N N 10.310 42.765 1.949 2.470 0.767 -1.444 C06 BQ0 20 BQ0 N07 N1 N 0 1 N N N 12.799 41.071 -0.558 2.612 -2.549 0.169 N07 BQ0 21 BQ0 C08 C21 C 0 1 N N R 13.905 41.376 0.253 3.482 -3.174 -0.832 C08 BQ0 22 BQ0 C09 C22 C 0 1 N N N 13.825 42.897 0.617 4.539 -2.197 -1.278 C09 BQ0 23 BQ0 N10 N2 N 0 1 N N N 12.719 43.245 1.382 4.236 -0.884 -1.367 N10 BQ0 24 BQ0 C11 C23 C 0 1 N N N 12.615 44.617 1.936 5.239 0.086 -1.814 C11 BQ0 25 BQ0 O13 O1 O 0 1 N N N 15.061 43.396 1.080 5.654 -2.587 -1.555 O13 BQ0 26 BQ0 N20 N3 N 0 1 Y N N 7.141 39.628 1.605 -2.025 -0.020 0.208 N20 BQ0 27 BQ0 N22 N4 N 0 1 Y N N 6.205 39.190 -0.324 -2.766 1.987 0.533 N22 BQ0 28 BQ0 N23 N5 N 0 1 Y N N 7.292 39.894 -0.532 -1.401 2.054 0.212 N23 BQ0 29 BQ0 C26 C24 C 0 1 Y N N 8.503 40.138 -4.134 -0.235 5.387 -0.817 C26 BQ0 30 BQ0 C27 C25 C 0 1 Y N N 8.477 41.537 -4.263 0.933 5.494 -0.085 C27 BQ0 31 BQ0 C30 C26 C 0 1 N N N 8.860 42.226 -5.602 1.777 6.737 -0.192 C30 BQ0 32 BQ0 O33 O2 O 0 1 N N N 5.185 37.019 1.826 -5.325 0.920 1.210 O33 BQ0 33 BQ0 N34 N6 N 0 1 N N N 3.918 38.930 2.154 -4.710 -1.130 0.618 N34 BQ0 34 BQ0 C35 C27 C 0 1 N N N 3.772 40.339 2.018 -6.066 -1.666 0.813 C35 BQ0 35 BQ0 C36 C28 C 0 1 N N N 2.360 40.770 1.671 -6.454 -2.473 -0.430 C36 BQ0 36 BQ0 N37 N7 N 0 1 N N N 1.334 40.109 2.396 -5.419 -3.482 -0.698 N37 BQ0 37 BQ0 C38 C29 C 0 1 N N N 1.463 38.719 2.348 -4.129 -2.852 -1.006 C38 BQ0 38 BQ0 C39 C30 C 0 1 N N N 2.842 38.341 2.880 -3.647 -2.060 0.208 C39 BQ0 39 BQ0 C40 C31 C 0 1 N N N 0.135 40.568 2.091 -5.834 -4.388 -1.777 C40 BQ0 40 BQ0 H1 H1 H 0 1 N N N 14.832 40.505 2.015 3.393 -5.064 0.197 H1 BQ0 41 BQ0 H2 H2 H 0 1 N N N 13.047 40.319 1.946 4.708 -4.938 -0.997 H2 BQ0 42 BQ0 H3 H3 H 0 1 N N N 14.096 39.309 0.894 4.839 -4.094 0.565 H3 BQ0 43 BQ0 H4 H4 H 0 1 N N N 14.429 40.436 -1.767 3.836 -3.352 1.686 H4 BQ0 44 BQ0 H5 H5 H 0 1 N N N 12.243 38.652 -1.308 5.288 -1.588 1.643 H5 BQ0 45 BQ0 H6 H6 H 0 1 N N N 14.010 38.511 -1.020 4.242 -0.755 0.459 H6 BQ0 46 BQ0 H7 H7 H 0 1 N N N 13.007 37.311 -3.320 4.673 0.185 3.030 H7 BQ0 47 BQ0 H8 H8 H 0 1 N N N 14.510 38.277 -3.500 3.173 0.510 2.108 H8 BQ0 48 BQ0 H9 H9 H 0 1 N N N 11.749 38.868 -4.166 3.691 -1.690 4.186 H9 BQ0 49 BQ0 H10 H10 H 0 1 N N N 13.289 39.254 -5.007 2.306 -0.552 4.090 H10 BQ0 50 BQ0 H11 H11 H 0 1 N N N 13.605 41.228 -3.728 1.384 -1.661 2.162 H11 BQ0 51 BQ0 H12 H12 H 0 1 N N N 11.891 41.044 -3.224 2.012 -3.046 3.109 H12 BQ0 52 BQ0 H13 H13 H 0 1 N N N 8.090 43.433 -3.296 2.236 4.551 1.325 H13 BQ0 53 BQ0 H14 H14 H 0 1 N N N 7.357 42.401 -1.186 0.861 2.518 1.503 H14 BQ0 54 BQ0 H15 H15 H 0 1 N N N 9.110 37.638 -2.431 -3.100 4.606 -0.971 H15 BQ0 55 BQ0 H16 H16 H 0 1 N N N 7.351 37.691 -2.074 -2.156 4.630 -2.480 H16 BQ0 56 BQ0 H17 H17 H 0 1 N N N 7.919 37.557 -3.773 -2.517 3.081 -1.682 H17 BQ0 57 BQ0 H18 H18 H 0 1 N N N 8.253 42.229 2.370 0.827 2.130 -1.439 H18 BQ0 58 BQ0 H19 H19 H 0 1 N N N 10.213 39.821 -0.682 0.219 -1.554 0.670 H19 BQ0 59 BQ0 H20 H20 H 0 1 N N N 10.343 43.580 2.657 3.101 1.411 -2.039 H20 BQ0 60 BQ0 H21 H21 H 0 1 N N N 14.814 41.256 -0.354 2.885 -3.478 -1.692 H21 BQ0 61 BQ0 H23 H23 H 0 1 N N N 11.681 44.711 2.510 5.789 0.463 -0.952 H23 BQ0 62 BQ0 H24 H24 H 0 1 N N N 13.473 44.812 2.597 5.931 -0.398 -2.503 H24 BQ0 63 BQ0 H25 H25 H 0 1 N N N 12.614 45.346 1.112 4.743 0.915 -2.319 H25 BQ0 64 BQ0 H27 H27 H 0 1 N N N 8.787 39.519 -4.972 -0.541 6.195 -1.464 H27 BQ0 65 BQ0 H28 H28 H 0 1 N N N 7.963 42.334 -6.229 1.456 7.460 0.558 H28 BQ0 66 BQ0 H29 H29 H 0 1 N N N 9.285 43.219 -5.395 2.824 6.482 -0.026 H29 BQ0 67 BQ0 H30 H30 H 0 1 N N N 9.604 41.612 -6.130 1.662 7.170 -1.186 H30 BQ0 68 BQ0 H31 H31 H 0 1 N N N 4.447 40.684 1.221 -6.081 -2.314 1.690 H31 BQ0 69 BQ0 H32 H32 H 0 1 N N N 4.057 40.812 2.969 -6.768 -0.845 0.954 H32 BQ0 70 BQ0 H33 H33 H 0 1 N N N 2.275 41.849 1.867 -7.409 -2.969 -0.259 H33 BQ0 71 BQ0 H34 H34 H 0 1 N N N 2.198 40.578 0.600 -6.539 -1.804 -1.286 H34 BQ0 72 BQ0 H36 H36 H 0 1 N N N 0.685 38.253 2.970 -3.398 -3.622 -1.253 H36 BQ0 73 BQ0 H37 H37 H 0 1 N N N 1.358 38.373 1.309 -4.246 -2.177 -1.854 H37 BQ0 74 BQ0 H38 H38 H 0 1 N N N 2.946 37.247 2.829 -2.751 -1.497 -0.056 H38 BQ0 75 BQ0 H39 H39 H 0 1 N N N 2.911 38.667 3.928 -3.425 -2.746 1.025 H39 BQ0 76 BQ0 H40 H40 H 0 1 N N N -0.625 40.028 2.675 -6.007 -3.814 -2.687 H40 BQ0 77 BQ0 H41 H41 H 0 1 N N N 0.083 41.641 2.326 -5.051 -5.124 -1.955 H41 BQ0 78 BQ0 H42 H42 H 0 1 N N N -0.053 40.418 1.018 -6.754 -4.898 -1.490 H42 BQ0 79 # # 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 BQ0 C30 C27 SING N N 1 BQ0 C27 C26 DOUB Y N 2 BQ0 C27 C28 SING Y N 3 BQ0 C26 C25 SING Y N 4 BQ0 C17 C18 SING N N 5 BQ0 C17 C16 SING N N 6 BQ0 C18 C14 SING N N 7 BQ0 C16 C15 SING N N 8 BQ0 C28 C29 DOUB Y N 9 BQ0 C25 C31 SING N N 10 BQ0 C25 C24 DOUB Y N 11 BQ0 C29 C24 SING Y N 12 BQ0 C24 N23 SING N N 13 BQ0 C14 C15 SING N N 14 BQ0 C14 N07 SING N N 15 BQ0 N07 C04 SING N N 16 BQ0 N07 C08 SING N N 17 BQ0 N23 N22 SING Y N 18 BQ0 N23 C19 SING Y N 19 BQ0 N22 C21 DOUB Y N 20 BQ0 C03 C04 DOUB Y N 21 BQ0 C03 C02 SING Y N 22 BQ0 C04 C05 SING Y N 23 BQ0 C08 C09 SING N N 24 BQ0 C08 C12 SING N N 25 BQ0 C09 O13 DOUB N N 26 BQ0 C09 N10 SING N N 27 BQ0 C19 C02 SING N N 28 BQ0 C19 N20 DOUB Y N 29 BQ0 C02 C01 DOUB Y N 30 BQ0 C21 N20 SING Y N 31 BQ0 C21 C32 SING N N 32 BQ0 C05 N10 SING N N 33 BQ0 C05 C06 DOUB Y N 34 BQ0 N10 C11 SING N N 35 BQ0 C32 O33 DOUB N N 36 BQ0 C32 N34 SING N N 37 BQ0 C36 C35 SING N N 38 BQ0 C36 N37 SING N N 39 BQ0 C01 C06 SING Y N 40 BQ0 C35 N34 SING N N 41 BQ0 C40 N37 SING N N 42 BQ0 N34 C39 SING N N 43 BQ0 C38 N37 SING N N 44 BQ0 C38 C39 SING N N 45 BQ0 C12 H1 SING N N 46 BQ0 C12 H2 SING N N 47 BQ0 C12 H3 SING N N 48 BQ0 C14 H4 SING N N 49 BQ0 C15 H5 SING N N 50 BQ0 C15 H6 SING N N 51 BQ0 C16 H7 SING N N 52 BQ0 C16 H8 SING N N 53 BQ0 C17 H9 SING N N 54 BQ0 C17 H10 SING N N 55 BQ0 C18 H11 SING N N 56 BQ0 C18 H12 SING N N 57 BQ0 C28 H13 SING N N 58 BQ0 C29 H14 SING N N 59 BQ0 C31 H15 SING N N 60 BQ0 C31 H16 SING N N 61 BQ0 C31 H17 SING N N 62 BQ0 C01 H18 SING N N 63 BQ0 C03 H19 SING N N 64 BQ0 C06 H20 SING N N 65 BQ0 C08 H21 SING N N 66 BQ0 C11 H23 SING N N 67 BQ0 C11 H24 SING N N 68 BQ0 C11 H25 SING N N 69 BQ0 C26 H27 SING N N 70 BQ0 C30 H28 SING N N 71 BQ0 C30 H29 SING N N 72 BQ0 C30 H30 SING N N 73 BQ0 C35 H31 SING N N 74 BQ0 C35 H32 SING N N 75 BQ0 C36 H33 SING N N 76 BQ0 C36 H34 SING N N 77 BQ0 C38 H36 SING N N 78 BQ0 C38 H37 SING N N 79 BQ0 C39 H38 SING N N 80 BQ0 C39 H39 SING N N 81 BQ0 C40 H40 SING N N 82 BQ0 C40 H41 SING N N 83 BQ0 C40 H42 SING N N 84 # # 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 BQ0 SMILES ACDLabs 12.01 "CC6N(C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c4c(C)cc(cc4)C)ccc5N(C6=O)C" BQ0 InChI InChI 1.03 "InChI=1S/C31H39N7O2/c1-20-10-12-25(21(2)18-20)38-29(32-28(33-38)31(40)36-16-14-34(4)15-17-36)23-11-13-26-27(19-23)37(24-8-6-7-9-24)22(3)30(39)35(26)5/h10-13,18-19,22,24H,6-9,14-17H2,1-5H3/t22-/m1/s1" BQ0 InChIKey InChI 1.03 XLDSWHQAEWXEHF-JOCHJYFZSA-N BQ0 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6" BQ0 SMILES CACTVS 3.385 "C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6" BQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4)N([C@@H](C(=O)N5C)C)C6CCCC6" BQ0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4)N(C(C(=O)N5C)C)C6CCCC6" # # 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 BQ0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one" BQ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-cyclopentyl-6-[2-(2,4-dimethylphenyl)-5-(4-methylpiperazin-1-yl)carbonyl-1,2,4-triazol-3-yl]-1,3-dimethyl-3~{H}-quinoxalin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQ0 "Create component" 2019-02-26 PDBJ BQ0 "Initial release" 2020-02-26 RCSB ##