data_7M9 # _chem_comp.id 7M9 _chem_comp.name "1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-20 _chem_comp.pdbx_modified_date 2016-12-22 _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 310.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M9 _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 5MFZ _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 7M9 N01 N1 N 0 1 Y N N 118.854 29.078 -23.001 -2.163 0.966 0.818 N01 7M9 1 7M9 C02 C1 C 0 1 Y N N 118.087 27.854 -23.081 -0.811 1.084 0.569 C02 7M9 2 7M9 C03 C2 C 0 1 Y N N 117.812 27.625 -24.418 -0.345 2.161 1.290 C03 7M9 3 7M9 C04 C3 C 0 1 Y N N 118.347 28.696 -25.186 -1.438 2.694 1.983 C04 7M9 4 7M9 C05 C4 C 0 1 Y N N 118.956 29.592 -24.301 -2.528 1.947 1.682 C05 7M9 5 7M9 C06 C5 C 0 1 Y N N 119.232 29.693 -21.765 -2.871 -0.060 0.199 C06 7M9 6 7M9 C07 C6 C 0 1 Y N N 119.896 30.931 -21.699 -4.231 -0.206 0.429 C07 7M9 7 7M9 C08 C7 C 0 1 Y N N 120.188 31.518 -20.468 -4.930 -1.225 -0.187 C08 7M9 8 7M9 C09 C8 C 0 1 Y N N 119.753 30.931 -19.295 -4.281 -2.106 -1.038 C09 7M9 9 7M9 C10 C9 C 0 1 Y N N 119.040 29.730 -19.332 -2.932 -1.978 -1.279 C10 7M9 10 7M9 C11 C10 C 0 1 Y N N 118.755 29.101 -20.567 -2.207 -0.949 -0.663 C11 7M9 11 7M9 N12 N2 N 0 1 Y N N 118.061 27.892 -20.631 -0.878 -0.825 -0.903 N12 7M9 12 7M9 C13 C11 C 0 1 Y N N 116.712 26.098 -21.781 1.279 0.240 -0.619 C13 7M9 13 7M9 C14 C12 C 0 1 Y N N 115.557 24.009 -22.489 3.600 -0.332 -0.107 C14 7M9 14 7M9 C15 C13 C 0 1 Y N N 115.678 26.284 -20.844 1.732 1.016 -1.682 C15 7M9 15 7M9 C16 C14 C 0 1 Y N N 117.850 27.015 -21.823 -0.166 0.131 -0.338 C16 7M9 16 7M9 O17 O1 O 0 1 N N N 115.608 27.315 -19.957 0.840 1.676 -2.463 O17 7M9 17 7M9 C18 C15 C 0 1 Y N N 116.492 22.578 -24.201 4.098 -1.780 1.731 C18 7M9 18 7M9 C19 C16 C 0 1 Y N N 117.550 23.428 -24.352 2.741 -1.890 2.020 C19 7M9 19 7M9 C20 C17 C 0 1 Y N N 117.639 24.572 -23.602 1.809 -1.241 1.266 C20 7M9 20 7M9 C21 C18 C 0 1 Y N N 115.507 22.845 -23.294 4.533 -1.010 0.695 C21 7M9 21 7M9 C22 C19 C 0 1 Y N N 116.652 24.918 -22.629 2.220 -0.448 0.186 C22 7M9 22 7M9 C23 C20 C 0 1 Y N N 114.567 24.270 -21.524 4.017 0.471 -1.185 C23 7M9 23 7M9 C24 C21 C 0 1 Y N N 114.623 25.377 -20.735 3.099 1.121 -1.950 C24 7M9 24 7M9 H1 H1 H 0 1 N N N 117.279 26.773 -24.813 0.671 2.524 1.317 H1 7M9 25 7M9 H2 H2 H 0 1 N N N 118.293 28.799 -26.260 -1.416 3.549 2.643 H2 7M9 26 7M9 H3 H3 H 0 1 N N N 119.427 30.525 -24.574 -3.525 2.109 2.062 H3 7M9 27 7M9 H4 H4 H 0 1 N N N 120.183 31.433 -22.611 -4.743 0.476 1.091 H4 7M9 28 7M9 H5 H5 H 0 1 N N N 120.757 32.435 -20.431 -5.989 -1.336 -0.005 H5 7M9 29 7M9 H6 H6 H 0 1 N N N 119.965 31.402 -18.347 -4.838 -2.900 -1.514 H6 7M9 30 7M9 H7 H7 H 0 1 N N N 118.704 29.278 -18.411 -2.433 -2.669 -1.942 H7 7M9 31 7M9 H8 H8 H 0 1 N N N 114.822 27.227 -19.430 0.633 2.569 -2.155 H8 7M9 32 7M9 H9 H9 H 0 1 N N N 116.434 21.685 -24.806 4.818 -2.300 2.346 H9 7M9 33 7M9 H10 H10 H 0 1 N N N 118.324 23.197 -25.069 2.421 -2.506 2.847 H10 7M9 34 7M9 H11 H11 H 0 1 N N N 118.481 25.232 -23.751 0.759 -1.337 1.500 H11 7M9 35 7M9 H12 H12 H 0 1 N N N 114.679 22.160 -23.189 5.589 -0.934 0.481 H12 7M9 36 7M9 H13 H13 H 0 1 N N N 113.746 23.578 -21.407 5.069 0.573 -1.406 H13 7M9 37 7M9 H14 H14 H 0 1 N N N 113.839 25.556 -20.014 3.432 1.727 -2.779 H14 7M9 38 # 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 7M9 C04 C03 SING Y N 1 7M9 C04 C05 DOUB Y N 2 7M9 C03 C02 DOUB Y N 3 7M9 C19 C18 DOUB Y N 4 7M9 C19 C20 SING Y N 5 7M9 C05 N01 SING Y N 6 7M9 C18 C21 SING Y N 7 7M9 C20 C22 DOUB Y N 8 7M9 C21 C14 DOUB Y N 9 7M9 C02 N01 SING Y N 10 7M9 C02 C16 SING Y N 11 7M9 N01 C06 SING Y N 12 7M9 C22 C14 SING Y N 13 7M9 C22 C13 SING Y N 14 7M9 C14 C23 SING Y N 15 7M9 C16 C13 SING N N 16 7M9 C16 N12 DOUB Y N 17 7M9 C13 C15 DOUB Y N 18 7M9 C06 C07 DOUB Y N 19 7M9 C06 C11 SING Y N 20 7M9 C07 C08 SING Y N 21 7M9 C23 C24 DOUB Y N 22 7M9 C15 C24 SING Y N 23 7M9 C15 O17 SING N N 24 7M9 N12 C11 SING Y N 25 7M9 C11 C10 DOUB Y N 26 7M9 C08 C09 DOUB Y N 27 7M9 C10 C09 SING Y N 28 7M9 C03 H1 SING N N 29 7M9 C04 H2 SING N N 30 7M9 C05 H3 SING N N 31 7M9 C07 H4 SING N N 32 7M9 C08 H5 SING N N 33 7M9 C09 H6 SING N N 34 7M9 C10 H7 SING N N 35 7M9 O17 H8 SING N N 36 7M9 C18 H9 SING N N 37 7M9 C19 H10 SING N N 38 7M9 C20 H11 SING N N 39 7M9 C21 H12 SING N N 40 7M9 C23 H13 SING N N 41 7M9 C24 H14 SING N N 42 # 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 7M9 InChI InChI 1.03 "InChI=1S/C21H14N2O/c24-19-12-11-14-6-1-2-7-15(14)20(19)21-18-10-5-13-23(18)17-9-4-3-8-16(17)22-21/h1-13,24H" 7M9 InChIKey InChI 1.03 IESKGGHNIDBTKX-UHFFFAOYSA-N 7M9 SMILES_CANONICAL CACTVS 3.385 Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35 7M9 SMILES CACTVS 3.385 Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35 7M9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2c3c4cccn4c5ccccc5n3)O" 7M9 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ccc(c2c3c4cccn4c5ccccc5n3)O" # 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 7M9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7M9 "Create component" 2016-11-20 RCSB 7M9 "Initial release" 2016-12-28 RCSB #