data_D7B # _chem_comp.id D7B _chem_comp.name "(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2019-01-25 _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 417.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7B _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 6FFG _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 D7B C10 C1 C 0 1 N N N 42.162 16.920 9.574 1.829 -0.595 0.130 C10 D7B 1 D7B C17 C2 C 0 1 Y N N 40.554 18.164 12.152 1.873 2.295 0.455 C17 D7B 2 D7B C20 C3 C 0 1 Y N N 38.759 16.679 12.784 3.136 3.234 2.260 C20 D7B 3 D7B C22 C4 C 0 1 Y N N 38.937 17.015 14.107 4.077 3.698 1.360 C22 D7B 4 D7B C24 C5 C 0 1 Y N N 39.917 17.921 14.463 3.913 3.465 0.007 C24 D7B 5 D7B C26 C6 C 0 1 Y N N 40.737 18.505 13.500 2.814 2.759 -0.445 C26 D7B 6 D7B C01 C7 C 0 1 N N N 39.324 15.515 6.022 1.808 -4.716 -0.116 C01 D7B 7 D7B C05 C8 C 0 1 N N N 40.662 15.500 6.689 0.520 -3.936 -0.062 C05 D7B 8 D7B O06 O1 O 0 1 N N N 41.419 14.549 6.586 -0.530 -4.480 -0.334 O06 D7B 9 D7B N07 N1 N 0 1 N N N 41.012 16.594 7.438 0.534 -2.635 0.288 N07 D7B 10 D7B C08 C9 C 0 1 N N S 42.342 16.593 8.099 1.767 -1.989 0.769 C08 D7B 11 D7B N13 N2 N 0 1 N N N 41.260 18.043 9.790 0.670 0.187 0.570 N13 D7B 12 D7B C14 C10 C 0 1 N N N 41.406 18.756 11.057 0.675 1.524 -0.037 C14 D7B 13 D7B C18 C11 C 0 1 Y N N 39.561 17.249 11.814 2.034 2.532 1.808 C18 D7B 14 D7B C27 C12 C 0 1 N N N 41.801 19.493 13.913 2.642 2.495 -1.918 C27 D7B 15 D7B O30 O2 O 0 1 N N N 43.090 18.904 13.951 3.779 2.992 -2.628 O30 D7B 16 D7B C32 C13 C 0 1 Y N N 40.364 18.482 8.785 -0.545 -0.462 0.342 C32 D7B 17 D7B C33 C14 C 0 1 Y N N 39.624 19.639 9.000 -1.702 0.300 0.252 C33 D7B 18 D7B C35 C15 C 0 1 Y N N 38.735 20.090 8.028 -2.932 -0.318 0.031 C35 D7B 19 D7B C36 C16 C 0 1 Y N N 38.604 19.369 6.845 -3.002 -1.706 -0.099 C36 D7B 20 D7B C38 C17 C 0 1 Y N N 39.339 18.218 6.626 -1.852 -2.462 -0.011 C38 D7B 21 D7B C40 C18 C 0 1 Y N N 40.218 17.764 7.602 -0.626 -1.847 0.207 C40 D7B 22 D7B C41 C19 C 0 1 N N N 37.945 21.326 8.250 -4.162 0.496 -0.067 C41 D7B 23 D7B C42 C20 C 0 1 N N N 36.706 21.496 7.754 -4.286 1.334 -1.073 C42 D7B 24 D7B C44 C21 C 0 1 N N N 35.853 22.721 7.947 -5.488 2.213 -1.263 C44 D7B 25 D7B N47 N3 N 0 1 N N N 36.659 23.850 8.423 -6.610 1.721 -0.454 N47 D7B 26 D7B C49 C22 C 0 1 N N N 37.563 23.429 9.483 -6.184 1.520 0.941 C49 D7B 27 D7B C52 C23 C 0 1 N N N 38.595 22.400 9.067 -5.222 0.328 0.985 C52 D7B 28 D7B C55 C24 C 0 1 N N N 43.266 17.538 7.340 2.986 -2.811 0.346 C55 D7B 29 D7B C57 C25 C 0 1 N N N 44.742 17.319 7.459 3.463 -2.673 -1.101 C57 D7B 30 D7B C60 C26 C 0 1 N N N 44.051 17.000 6.181 4.277 -2.051 0.035 C60 D7B 31 D7B H1 H1 H 0 1 N N N 41.753 16.036 10.084 2.746 -0.093 0.438 H1 D7B 32 D7B H2 H2 H 0 1 N N N 43.144 17.169 10.003 1.813 -0.690 -0.956 H2 D7B 33 D7B H3 H3 H 0 1 N N N 37.993 15.971 12.505 3.264 3.416 3.316 H3 D7B 34 D7B H4 H4 H 0 1 N N N 38.311 16.570 14.866 4.940 4.242 1.713 H4 D7B 35 D7B H5 H5 H 0 1 N N N 40.049 18.180 15.503 4.648 3.828 -0.697 H5 D7B 36 D7B H6 H6 H 0 1 N N N 39.179 14.575 5.470 2.261 -4.739 0.875 H6 D7B 37 D7B H7 H7 H 0 1 N N N 38.536 15.619 6.783 1.603 -5.735 -0.446 H7 D7B 38 D7B H8 H8 H 0 1 N N N 39.272 16.363 5.323 2.493 -4.239 -0.818 H8 D7B 39 D7B H9 H9 H 0 1 N N N 42.763 15.579 8.027 1.738 -1.898 1.855 H9 D7B 40 D7B H10 H10 H 0 1 N N N 42.460 18.712 11.367 -0.236 2.053 0.241 H10 D7B 41 D7B H11 H11 H 0 1 N N N 41.111 19.805 10.908 0.724 1.431 -1.122 H11 D7B 42 D7B H12 H12 H 0 1 N N N 39.415 16.981 10.778 1.299 2.170 2.511 H12 D7B 43 D7B H13 H13 H 0 1 N N N 41.812 20.324 13.193 2.549 1.422 -2.087 H13 D7B 44 D7B H14 H14 H 0 1 N N N 41.558 19.879 14.914 1.743 2.997 -2.275 H14 D7B 45 D7B H15 H15 H 0 1 N N N 43.729 19.556 14.214 3.736 2.855 -3.584 H15 D7B 46 D7B H16 H16 H 0 1 N N N 39.739 20.189 9.922 -1.650 1.374 0.353 H16 D7B 47 D7B H17 H17 H 0 1 N N N 37.918 19.714 6.086 -3.954 -2.187 -0.268 H17 D7B 48 D7B H18 H18 H 0 1 N N N 39.230 17.674 5.699 -1.905 -3.536 -0.111 H18 D7B 49 D7B H19 H19 H 0 1 N N N 36.290 20.688 7.170 -3.485 1.393 -1.796 H19 D7B 50 D7B H20 H20 H 0 1 N N N 35.387 22.990 6.988 -5.243 3.230 -0.960 H20 D7B 51 D7B H21 H21 H 0 1 N N N 35.069 22.501 8.687 -5.774 2.211 -2.315 H21 D7B 52 D7B H22 H22 H 0 1 N N N 37.194 24.215 7.661 -7.397 2.351 -0.505 H22 D7B 53 D7B H24 H24 H 0 1 N N N 38.096 24.318 9.852 -5.679 2.417 1.302 H24 D7B 54 D7B H25 H25 H 0 1 N N N 36.960 22.999 10.296 -7.055 1.314 1.564 H25 D7B 55 D7B H26 H26 H 0 1 N N N 39.046 21.952 9.965 -5.773 -0.594 0.801 H26 D7B 56 D7B H27 H27 H 0 1 N N N 39.378 22.890 8.469 -4.754 0.280 1.968 H27 D7B 57 D7B H28 H28 H 0 1 N N N 42.929 18.582 7.261 3.078 -3.790 0.815 H28 D7B 58 D7B H29 H29 H 0 1 N N N 45.127 16.506 8.093 3.869 -3.562 -1.584 H29 D7B 59 D7B H30 H30 H 0 1 N N N 45.422 18.182 7.515 2.908 -1.997 -1.752 H30 D7B 60 D7B H31 H31 H 0 1 N N N 43.925 15.952 5.871 4.258 -0.966 0.132 H31 D7B 61 D7B H32 H32 H 0 1 N N N 44.220 17.627 5.293 5.219 -2.531 0.300 H32 D7B 62 # 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 D7B C01 C05 SING N N 1 D7B C60 C55 SING N N 2 D7B C60 C57 SING N N 3 D7B O06 C05 DOUB N N 4 D7B C38 C36 DOUB Y N 5 D7B C38 C40 SING Y N 6 D7B C05 N07 SING N N 7 D7B C36 C35 SING Y N 8 D7B C55 C57 SING N N 9 D7B C55 C08 SING N N 10 D7B N07 C40 SING N N 11 D7B N07 C08 SING N N 12 D7B C40 C32 DOUB Y N 13 D7B C42 C44 SING N N 14 D7B C42 C41 DOUB N N 15 D7B C44 N47 SING N N 16 D7B C35 C41 SING N N 17 D7B C35 C33 DOUB Y N 18 D7B C08 C10 SING N N 19 D7B C41 C52 SING N N 20 D7B N47 C49 SING N N 21 D7B C32 C33 SING Y N 22 D7B C32 N13 SING N N 23 D7B C52 C49 SING N N 24 D7B C10 N13 SING N N 25 D7B N13 C14 SING N N 26 D7B C14 C17 SING N N 27 D7B C18 C17 DOUB Y N 28 D7B C18 C20 SING Y N 29 D7B C17 C26 SING Y N 30 D7B C20 C22 DOUB Y N 31 D7B C26 C27 SING N N 32 D7B C26 C24 DOUB Y N 33 D7B C27 O30 SING N N 34 D7B C22 C24 SING Y N 35 D7B C10 H1 SING N N 36 D7B C10 H2 SING N N 37 D7B C20 H3 SING N N 38 D7B C22 H4 SING N N 39 D7B C24 H5 SING N N 40 D7B C01 H6 SING N N 41 D7B C01 H7 SING N N 42 D7B C01 H8 SING N N 43 D7B C08 H9 SING N N 44 D7B C14 H10 SING N N 45 D7B C14 H11 SING N N 46 D7B C18 H12 SING N N 47 D7B C27 H13 SING N N 48 D7B C27 H14 SING N N 49 D7B O30 H15 SING N N 50 D7B C33 H16 SING N N 51 D7B C36 H17 SING N N 52 D7B C38 H18 SING N N 53 D7B C42 H19 SING N N 54 D7B C44 H20 SING N N 55 D7B C44 H21 SING N N 56 D7B N47 H22 SING N N 57 D7B C49 H24 SING N N 58 D7B C49 H25 SING N N 59 D7B C52 H26 SING N N 60 D7B C52 H27 SING N N 61 D7B C55 H28 SING N N 62 D7B C57 H29 SING N N 63 D7B C57 H30 SING N N 64 D7B C60 H31 SING N N 65 D7B C60 H32 SING N N 66 # 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 D7B InChI InChI 1.03 "InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1" D7B InChIKey InChI 1.03 ARWMKZDWGIOCEU-AREMUKBSSA-N D7B SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5" D7B SMILES CACTVS 3.385 "CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5" D7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)C5=CCNCC5" D7B SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)C5=CCNCC5" # 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 D7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S})-2-cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7B "Create component" 2018-01-08 EBI D7B "Initial release" 2019-01-30 RCSB #