data_7M2 # _chem_comp.id 7M2 _chem_comp.name "(4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _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 247.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M2 _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 5MF6 _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 7M2 N18 N1 N 0 1 Y N N 116.869 22.882 -24.328 2.355 1.722 -1.201 N18 7M2 1 7M2 C19 C1 C 0 1 Y N N 116.665 24.125 -23.985 1.437 1.130 -0.462 C19 7M2 2 7M2 C17 C2 C 0 1 Y N N 116.270 21.931 -23.582 3.631 1.403 -1.108 C17 7M2 3 7M2 C16 C3 C 0 1 Y N N 115.394 22.232 -22.556 4.054 0.428 -0.225 C16 7M2 4 7M2 C15 C4 C 0 1 Y N N 115.189 23.554 -22.232 3.117 -0.217 0.569 C15 7M2 5 7M2 C14 C5 C 0 1 Y N N 115.834 24.539 -22.972 1.785 0.145 0.443 C14 7M2 6 7M2 C02 C6 C 0 1 N N R 115.747 26.031 -22.680 0.729 -0.526 1.284 C02 7M2 7 7M2 N01 N2 N 0 1 N N N 114.861 26.689 -23.638 -0.278 0.462 1.702 N01 7M2 8 7M2 C03 C7 C 0 1 Y N N 115.270 26.355 -21.277 0.026 -1.587 0.471 C03 7M2 9 7M2 C13 C8 C 0 1 Y N N 114.589 28.032 -23.453 -1.312 0.826 0.831 C13 7M2 10 7M2 C08 C9 C 0 1 Y N N 114.494 28.540 -22.145 -1.790 -0.091 -0.112 C08 7M2 11 7M2 N07 N3 N 0 1 Y N N 114.709 27.622 -21.078 -1.155 -1.340 -0.192 N07 7M2 12 7M2 C09 C10 C 0 1 Y N N 114.245 29.909 -21.934 -2.832 0.250 -0.951 C09 7M2 13 7M2 C06 C11 C 0 1 Y N N 114.404 27.750 -19.725 -1.525 -2.464 -0.851 C06 7M2 14 7M2 C05 C12 C 0 1 Y N N 114.783 26.599 -19.084 -0.606 -3.423 -0.596 C05 7M2 15 7M2 C04 C13 C 0 1 Y N N 115.392 25.754 -20.047 0.375 -2.859 0.249 C04 7M2 16 7M2 C10 C14 C 0 1 Y N N 114.066 30.747 -23.027 -3.393 1.513 -0.871 C10 7M2 17 7M2 C11 C15 C 0 1 Y N N 114.152 30.235 -24.340 -2.911 2.430 0.046 C11 7M2 18 7M2 C12 C16 C 0 1 Y N N 114.408 28.882 -24.548 -1.876 2.091 0.897 C12 7M2 19 7M2 H1 H1 H 0 1 N N N 117.190 24.887 -24.541 0.401 1.418 -0.565 H1 7M2 20 7M2 H2 H2 H 0 1 N N N 116.483 20.894 -23.795 4.354 1.910 -1.730 H2 7M2 21 7M2 H3 H3 H 0 1 N N N 114.881 21.447 -22.020 5.100 0.171 -0.154 H3 7M2 22 7M2 H4 H4 H 0 1 N N N 114.536 23.823 -21.414 3.418 -0.983 1.268 H4 7M2 23 7M2 H5 H5 H 0 1 N N N 116.757 26.452 -22.795 1.190 -0.979 2.162 H5 7M2 24 7M2 H6 H6 H 0 1 N N N 113.987 26.203 -23.618 -0.226 0.863 2.584 H6 7M2 25 7M2 H7 H7 H 0 1 N N N 114.194 30.305 -20.930 -3.208 -0.465 -1.667 H7 7M2 26 7M2 H8 H8 H 0 1 N N N 113.946 28.610 -19.260 -2.401 -2.576 -1.472 H8 7M2 27 7M2 H9 H9 H 0 1 N N N 114.643 26.376 -18.037 -0.620 -4.436 -0.969 H9 7M2 28 7M2 H10 H10 H 0 1 N N N 115.868 24.805 -19.849 1.246 -3.361 0.643 H10 7M2 29 7M2 H11 H11 H 0 1 N N N 113.860 31.796 -22.872 -4.208 1.783 -1.526 H11 7M2 30 7M2 H12 H12 H 0 1 N N N 114.019 30.894 -25.185 -3.347 3.416 0.098 H12 7M2 31 7M2 H13 H13 H 0 1 N N N 114.467 28.490 -25.553 -1.505 2.811 1.612 H13 7M2 32 # 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 7M2 C12 C11 DOUB Y N 1 7M2 C12 C13 SING Y N 2 7M2 C11 C10 SING Y N 3 7M2 N18 C19 DOUB Y N 4 7M2 N18 C17 SING Y N 5 7M2 C19 C14 SING Y N 6 7M2 N01 C13 SING N N 7 7M2 N01 C02 SING N N 8 7M2 C17 C16 DOUB Y N 9 7M2 C13 C08 DOUB Y N 10 7M2 C10 C09 DOUB Y N 11 7M2 C14 C02 SING N N 12 7M2 C14 C15 DOUB Y N 13 7M2 C02 C03 SING N N 14 7M2 C16 C15 SING Y N 15 7M2 C08 C09 SING Y N 16 7M2 C08 N07 SING N N 17 7M2 C03 N07 SING Y N 18 7M2 C03 C04 DOUB Y N 19 7M2 N07 C06 SING Y N 20 7M2 C04 C05 SING Y N 21 7M2 C06 C05 DOUB Y N 22 7M2 C19 H1 SING N N 23 7M2 C17 H2 SING N N 24 7M2 C16 H3 SING N N 25 7M2 C15 H4 SING N N 26 7M2 C02 H5 SING N N 27 7M2 N01 H6 SING N N 28 7M2 C09 H7 SING N N 29 7M2 C06 H8 SING N N 30 7M2 C05 H9 SING N N 31 7M2 C04 H10 SING N N 32 7M2 C10 H11 SING N N 33 7M2 C11 H12 SING N N 34 7M2 C12 H13 SING N N 35 # 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 7M2 InChI InChI 1.03 "InChI=1S/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H/t16-/m1/s1" 7M2 InChIKey InChI 1.03 BSOBGTYXYGHUTD-MRXNPFEDSA-N 7M2 SMILES_CANONICAL CACTVS 3.385 "N1[C@H](c2cccnc2)c3cccn3c4ccccc14" 7M2 SMILES CACTVS 3.385 "N1[CH](c2cccnc2)c3cccn3c4ccccc14" 7M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc-2c(c1)N[C@@H](c3n2ccc3)c4cccnc4" 7M2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc-2c(c1)NC(c3n2ccc3)c4cccnc4" # 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 7M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7M2 "Create component" 2016-11-18 EBI 7M2 "Initial release" 2016-12-28 RCSB #