data_O4S # _chem_comp.id O4S _chem_comp.name "N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-07 _chem_comp.pdbx_modified_date 2019-08-23 _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 474.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O4S _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 6P86 _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 O4S C2 C1 C 0 1 N N N -8.710 27.459 13.354 1.342 2.921 -0.399 C2 O4S 1 O4S C3 C2 C 0 1 Y N N -10.450 28.247 14.908 1.959 0.726 0.230 C3 O4S 2 O4S C11 C3 C 0 1 N N N -9.804 25.815 14.813 -0.353 1.540 0.721 C11 O4S 3 O4S C12 C4 C 0 1 Y N N -11.012 30.605 15.145 4.284 0.070 0.220 C12 O4S 4 O4S C13 C5 C 0 1 N N N -11.079 25.193 14.226 -1.252 0.985 -0.353 C13 O4S 5 O4S C15 C6 C 0 1 Y N N -12.070 30.300 15.989 3.911 -1.250 0.356 C15 O4S 6 O4S C19 C7 C 0 1 N N N -8.901 31.352 13.293 3.719 3.046 1.328 C19 O4S 7 O4S C20 C8 C 0 1 N N N -12.789 23.367 14.268 -3.419 0.178 -1.122 C20 O4S 8 O4S C21 C9 C 0 1 Y N N -13.966 23.716 15.159 -4.801 -0.032 -0.561 C21 O4S 9 O4S C22 C10 C 0 1 Y N N -16.061 24.373 16.892 -7.338 -0.418 0.469 C22 O4S 10 O4S C23 C11 C 0 1 Y N N -13.797 23.640 16.528 -5.736 0.984 -0.626 C23 O4S 11 O4S C24 C12 C 0 1 Y N N -15.202 24.125 14.635 -5.137 -1.244 0.015 C24 O4S 12 O4S C25 C13 C 0 1 N N N -9.144 29.043 11.486 3.110 4.550 -1.069 C25 O4S 13 O4S C26 C14 C 0 1 Y N N -14.833 23.966 17.386 -7.004 0.791 -0.111 C26 O4S 14 O4S C27 C15 C 0 1 Y N N -16.259 24.458 15.507 -6.405 -1.436 0.530 C27 O4S 15 O4S C28 C16 C 0 1 N N N -14.588 27.393 18.913 4.254 -3.784 -0.576 C28 O4S 16 O4S C29 C17 C 0 1 N N N -12.231 26.845 18.471 2.772 -5.426 0.337 C29 O4S 17 O4S C30 C18 C 0 1 N N N -17.126 24.685 17.893 -8.720 -0.628 1.031 C30 O4S 18 O4S C31 C19 C 0 1 N N N -9.506 31.467 11.904 4.156 4.504 1.188 C31 O4S 19 O4S C32 C20 C 0 1 N N N -14.112 26.356 19.945 4.482 -5.108 -1.348 C32 O4S 20 O4S C33 C21 C 0 1 N N N -12.568 26.456 19.930 3.957 -6.155 -0.331 C33 O4S 21 O4S C34 C22 C 0 1 N N N -8.859 30.455 10.944 3.152 5.241 0.296 C34 O4S 22 O4S C35 C23 C 0 1 N N N -18.493 24.656 17.221 -9.634 -1.190 -0.060 C35 O4S 23 O4S C5 C24 C 0 1 Y N N -10.170 29.606 14.596 3.314 1.062 0.154 C5 O4S 24 O4S C6 C25 C 0 1 N N R -8.477 28.891 12.872 2.753 3.081 -0.900 C6 O4S 25 O4S C7 C26 C 0 1 N N N -13.457 28.692 17.172 2.160 -3.006 0.571 C7 O4S 26 O4S C8 C27 C 0 1 Y N N -11.526 27.954 15.769 1.580 -0.594 0.364 C8 O4S 27 O4S C9 C28 C 0 1 Y N N -12.312 28.994 16.298 2.557 -1.592 0.428 C9 O4S 28 O4S N1 N1 N 0 1 N N N -9.646 27.200 14.349 0.992 1.744 0.175 N1 O4S 29 O4S N10 N2 N 0 1 N N N -13.388 27.698 18.106 2.986 -3.984 0.149 N10 O4S 30 O4S N17 N3 N 0 1 N N N -11.538 24.008 14.801 -2.544 0.717 -0.078 N17 O4S 31 O4S N4 N4 N 0 1 N N N -9.016 29.935 13.801 3.684 2.402 0.007 N4 O4S 32 O4S O14 O1 O 0 1 N N N -8.088 26.536 12.852 0.540 3.826 -0.502 O14 O4S 33 O4S O16 O2 O 0 1 N N N -14.491 29.332 17.091 1.088 -3.289 1.070 O16 O4S 34 O4S O18 O3 O 0 1 N N N -11.694 25.720 13.307 -0.814 0.781 -1.465 O18 O4S 35 O4S H39 H1 H 0 1 N N N -9.870 25.806 15.911 -0.750 2.492 1.073 H39 O4S 36 O4S H38 H2 H 0 1 N N N -8.933 25.225 14.493 -0.304 0.837 1.553 H38 O4S 37 O4S H40 H3 H 0 1 N N N -10.824 31.639 14.898 5.330 0.332 0.164 H40 O4S 38 O4S H41 H4 H 0 1 N N N -12.692 31.084 16.395 4.665 -2.021 0.408 H41 O4S 39 O4S H43 H5 H 0 1 N N N -7.839 31.637 13.251 4.424 2.517 1.970 H43 O4S 40 O4S H44 H6 H 0 1 N N N -9.435 32.027 13.978 2.726 3.010 1.775 H44 O4S 41 O4S H45 H7 H 0 1 N N N -12.981 23.734 13.249 -3.021 -0.774 -1.474 H45 O4S 42 O4S H46 H8 H 0 1 N N N -12.659 22.275 14.246 -3.467 0.881 -1.954 H46 O4S 43 O4S H47 H9 H 0 1 N N N -12.847 23.323 16.933 -5.475 1.929 -1.079 H47 O4S 44 O4S H48 H10 H 0 1 N N N -15.343 24.185 13.566 -4.408 -2.040 0.062 H48 O4S 45 O4S H50 H11 H 0 1 N N N -10.230 28.897 11.582 2.361 5.035 -1.696 H50 O4S 46 O4S H49 H12 H 0 1 N N N -8.733 28.293 10.795 4.088 4.633 -1.544 H49 O4S 47 O4S H51 H13 H 0 1 N N N -14.682 23.902 18.453 -7.733 1.587 -0.158 H51 O4S 48 O4S H52 H14 H 0 1 N N N -17.212 24.776 15.111 -6.667 -2.383 0.979 H52 O4S 49 O4S H53 H15 H 0 1 N N N -14.958 28.299 19.416 5.069 -3.609 0.125 H53 O4S 50 O4S H54 H16 H 0 1 N N N -15.384 26.974 18.281 4.167 -2.950 -1.273 H54 O4S 51 O4S H55 H17 H 0 1 N N N -12.169 25.957 17.825 1.838 -5.727 -0.137 H55 O4S 52 O4S H56 H18 H 0 1 N N N -11.287 27.406 18.415 2.742 -5.663 1.400 H56 O4S 53 O4S H57 H19 H 0 1 N N N -17.100 23.937 18.699 -8.672 -1.331 1.863 H57 O4S 54 O4S H58 H20 H 0 1 N N N -16.948 25.685 18.315 -9.118 0.324 1.383 H58 O4S 55 O4S H60 H21 H 0 1 N N N -9.340 32.485 11.521 4.184 4.973 2.172 H60 O4S 56 O4S H59 H22 H 0 1 N N N -10.586 31.269 11.963 5.147 4.546 0.736 H59 O4S 57 O4S H61 H23 H 0 1 N N N -14.505 26.596 20.944 3.898 -5.130 -2.268 H61 O4S 58 O4S H62 H24 H 0 1 N N N -14.437 25.346 19.656 5.541 -5.261 -1.556 H62 O4S 59 O4S H64 H25 H 0 1 N N N -12.111 25.490 20.192 4.725 -6.397 0.405 H64 O4S 60 O4S H63 H26 H 0 1 N N N -12.220 27.229 20.631 3.617 -7.055 -0.844 H63 O4S 61 O4S H65 H27 H 0 1 N N N -7.773 30.625 10.897 3.465 6.278 0.172 H65 O4S 62 O4S H66 H28 H 0 1 N N N -9.291 30.564 9.938 2.163 5.207 0.754 H66 O4S 63 O4S H67 H29 H 0 1 N N N -19.272 24.886 17.963 -10.634 -1.342 0.347 H67 O4S 64 O4S H69 H30 H 0 1 N N N -18.521 25.404 16.415 -9.682 -0.487 -0.891 H69 O4S 65 O4S H68 H31 H 0 1 N N N -18.673 23.656 16.799 -9.236 -2.142 -0.412 H68 O4S 66 O4S H36 H32 H 0 1 N N N -7.395 29.046 12.752 2.825 2.597 -1.874 H36 O4S 67 O4S H37 H33 H 0 1 N N N -11.748 26.928 16.024 0.533 -0.855 0.419 H37 O4S 68 O4S H42 H34 H 0 1 N N N -11.040 23.589 15.560 -2.895 0.880 0.812 H42 O4S 69 # # 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 O4S C34 C25 SING N N 1 O4S C34 C31 SING N N 2 O4S C25 C6 SING N N 3 O4S C31 C19 SING N N 4 O4S O14 C2 DOUB N N 5 O4S C6 C2 SING N N 6 O4S C6 N4 SING N N 7 O4S C19 N4 SING N N 8 O4S O18 C13 DOUB N N 9 O4S C2 N1 SING N N 10 O4S N4 C5 SING N N 11 O4S C13 N17 SING N N 12 O4S C13 C11 SING N N 13 O4S C20 N17 SING N N 14 O4S C20 C21 SING N N 15 O4S N1 C11 SING N N 16 O4S N1 C3 SING N N 17 O4S C5 C3 DOUB Y N 18 O4S C5 C12 SING Y N 19 O4S C24 C21 DOUB Y N 20 O4S C24 C27 SING Y N 21 O4S C3 C8 SING Y N 22 O4S C12 C15 DOUB Y N 23 O4S C21 C23 SING Y N 24 O4S C27 C22 DOUB Y N 25 O4S C8 C9 DOUB Y N 26 O4S C15 C9 SING Y N 27 O4S C9 C7 SING N N 28 O4S C23 C26 DOUB Y N 29 O4S C22 C26 SING Y N 30 O4S C22 C30 SING N N 31 O4S O16 C7 DOUB N N 32 O4S C7 N10 SING N N 33 O4S C35 C30 SING N N 34 O4S N10 C29 SING N N 35 O4S N10 C28 SING N N 36 O4S C29 C33 SING N N 37 O4S C28 C32 SING N N 38 O4S C33 C32 SING N N 39 O4S C11 H39 SING N N 40 O4S C11 H38 SING N N 41 O4S C12 H40 SING N N 42 O4S C15 H41 SING N N 43 O4S C19 H43 SING N N 44 O4S C19 H44 SING N N 45 O4S C20 H45 SING N N 46 O4S C20 H46 SING N N 47 O4S C23 H47 SING N N 48 O4S C24 H48 SING N N 49 O4S C25 H50 SING N N 50 O4S C25 H49 SING N N 51 O4S C26 H51 SING N N 52 O4S C27 H52 SING N N 53 O4S C28 H53 SING N N 54 O4S C28 H54 SING N N 55 O4S C29 H55 SING N N 56 O4S C29 H56 SING N N 57 O4S C30 H57 SING N N 58 O4S C30 H58 SING N N 59 O4S C31 H60 SING N N 60 O4S C31 H59 SING N N 61 O4S C32 H61 SING N N 62 O4S C32 H62 SING N N 63 O4S C33 H64 SING N N 64 O4S C33 H63 SING N N 65 O4S C34 H65 SING N N 66 O4S C34 H66 SING N N 67 O4S C35 H67 SING N N 68 O4S C35 H69 SING N N 69 O4S C35 H68 SING N N 70 O4S C6 H36 SING N N 71 O4S C8 H37 SING N N 72 O4S N17 H42 SING N N 73 # # 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 O4S SMILES ACDLabs 12.01 "C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O" O4S InChI InChI 1.03 "InChI=1S/C28H34N4O3/c1-2-20-8-10-21(11-9-20)18-29-26(33)19-32-25-17-22(27(34)30-14-5-6-15-30)12-13-23(25)31-16-4-3-7-24(31)28(32)35/h8-13,17,24H,2-7,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1" O4S InChIKey InChI 1.03 HPKMORZWWWMLAR-XMMPIXPASA-N O4S SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1" O4S SMILES CACTVS 3.385 "CCc1ccc(CNC(=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1" O4S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCC[C@@H]4C2=O)C(=O)N5CCCC5" O4S SMILES "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCCC4C2=O)C(=O)N5CCCC5" # # 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 O4S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide" O4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(6~{a}~{R})-6-oxidanylidene-3-pyrrolidin-1-ylcarbonyl-7,8,9,10-tetrahydro-6~{a}~{H}-pyrido[1,2-a]quinoxalin-5-yl]-~{N}-[(4-ethylphenyl)methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O4S "Create component" 2019-06-07 RCSB O4S "Initial release" 2019-08-28 RCSB ##