data_25Q # _chem_comp.id 25Q _chem_comp.name "2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 333.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25Q _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 4P4C _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 25Q C1 C1 C 0 1 Y N N 1.371 -15.111 -18.373 4.867 2.618 0.363 C1 25Q 1 25Q C2 C2 C 0 1 Y N N 1.751 -13.944 -19.037 3.868 3.581 0.235 C2 25Q 2 25Q C3 C3 C 0 1 Y N N 1.894 -12.737 -18.356 2.564 3.222 0.082 C3 25Q 3 25Q C4 C4 C 0 1 Y N N 1.656 -12.682 -16.987 2.212 1.860 0.051 C4 25Q 4 25Q C5 C5 C 0 1 Y N N 1.245 -13.934 -16.276 3.229 0.880 0.180 C5 25Q 5 25Q C6 C6 C 0 1 Y N N 1.117 -15.113 -17.003 4.565 1.291 0.338 C6 25Q 6 25Q O23 O1 O 0 1 N N N 0.605 -12.897 -10.674 1.963 -3.970 -0.996 O23 25Q 7 25Q C22 C7 C 0 1 N N N 0.573 -13.324 -11.818 1.582 -3.410 0.016 C22 25Q 8 25Q N24 N1 N 0 1 N N N 0.223 -14.568 -12.134 1.726 -4.012 1.213 N24 25Q 9 25Q C9 C8 C 0 1 Y N N 0.968 -12.391 -12.890 0.970 -2.086 -0.068 C9 25Q 10 25Q C10 C9 C 0 1 Y N N 1.282 -10.968 -12.806 -0.381 -1.804 -0.232 C10 25Q 11 25Q N21 N2 N 0 1 N N N 1.221 -10.233 -11.667 -1.370 -2.747 -0.343 N21 25Q 12 25Q N11 N3 N 0 1 Y N N 1.556 -10.522 -14.041 -0.585 -0.456 -0.266 N11 25Q 13 25Q C12 C10 C 0 1 Y N N 1.555 -11.480 -14.996 0.611 0.222 -0.128 C12 25Q 14 25Q N13 N4 N 0 1 Y N N 1.795 -11.503 -16.327 0.932 1.498 -0.100 N13 25Q 15 25Q C8 C11 C 0 1 Y N N 1.150 -12.745 -14.317 1.663 -0.789 0.005 C8 25Q 16 25Q N7 N5 N 0 1 Y N N 1.001 -13.929 -14.945 2.920 -0.422 0.153 N7 25Q 17 25Q C14 C12 C 0 1 Y N N 1.943 -9.270 -14.275 -1.835 0.157 -0.421 C14 25Q 18 25Q C19 C13 C 0 1 Y N N 1.243 -8.312 -15.004 -2.107 0.905 -1.559 C19 25Q 19 25Q C18 C14 C 0 1 Y N N 1.744 -7.025 -15.197 -3.339 1.510 -1.712 C18 25Q 20 25Q C17 C15 C 0 1 Y N N 2.979 -6.656 -14.687 -4.305 1.372 -0.734 C17 25Q 21 25Q C16 C16 C 0 1 Y N N 3.704 -7.591 -13.969 -4.040 0.625 0.405 C16 25Q 22 25Q C15 C17 C 0 1 Y N N 3.185 -8.868 -13.788 -2.806 0.013 0.560 C15 25Q 23 25Q O30 O2 O 0 1 N N N 4.937 -7.286 -13.445 -4.991 0.491 1.367 O30 25Q 24 25Q C35 C18 C 0 1 N N N 5.537 -8.168 -12.504 -6.240 1.145 1.140 C35 25Q 25 25Q H1 H1 H 0 1 N N N 1.272 -16.030 -18.932 5.894 2.928 0.479 H1 25Q 26 25Q H2 H2 H 0 1 N N N 1.938 -13.977 -20.100 4.132 4.628 0.259 H2 25Q 27 25Q H3 H3 H 0 1 N N N 2.189 -11.846 -18.890 1.802 3.980 -0.015 H3 25Q 28 25Q H4 H4 H 0 1 N N N 0.822 -16.026 -16.508 5.350 0.555 0.433 H4 25Q 29 25Q H5 H5 H 0 1 N N N -0.034 -15.213 -11.414 2.132 -4.891 1.269 H5 25Q 30 25Q H6 H6 H 0 1 N N N 0.217 -14.858 -13.091 1.423 -3.566 2.020 H6 25Q 31 25Q H7 H7 H 0 1 N N N 0.997 -10.830 -10.896 -1.146 -3.690 -0.309 H7 25Q 32 25Q H8 H8 H 0 1 N N N 2.106 -9.797 -11.504 -2.293 -2.471 -0.455 H8 25Q 33 25Q H9 H9 H 0 1 N N N 0.286 -8.573 -15.432 -1.353 1.015 -2.326 H9 25Q 34 25Q H10 H10 H 0 1 N N N 1.161 -6.305 -15.752 -3.548 2.091 -2.598 H10 25Q 35 25Q H11 H11 H 0 1 N N N 3.367 -5.661 -14.846 -5.268 1.846 -0.855 H11 25Q 36 25Q H12 H12 H 0 1 N N N 3.776 -9.587 -13.240 -2.599 -0.572 1.444 H12 25Q 37 25Q H13 H13 H 0 1 N N N 6.514 -7.767 -12.195 -6.076 2.218 1.039 H13 25Q 38 25Q H14 H14 H 0 1 N N N 4.885 -8.263 -11.623 -6.692 0.759 0.226 H14 25Q 39 25Q H15 H15 H 0 1 N N N 5.676 -9.157 -12.966 -6.907 0.958 1.982 H15 25Q 40 # 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 25Q C2 C1 DOUB Y N 1 25Q C2 C3 SING Y N 2 25Q C1 C6 SING Y N 3 25Q C3 C4 DOUB Y N 4 25Q C6 C5 DOUB Y N 5 25Q C4 N13 SING Y N 6 25Q C4 C5 SING Y N 7 25Q N13 C12 DOUB Y N 8 25Q C5 N7 SING Y N 9 25Q C18 C19 DOUB Y N 10 25Q C18 C17 SING Y N 11 25Q C19 C14 SING Y N 12 25Q C12 C8 SING Y N 13 25Q C12 N11 SING Y N 14 25Q N7 C8 DOUB Y N 15 25Q C17 C16 DOUB Y N 16 25Q C8 C9 SING Y N 17 25Q C14 N11 SING N N 18 25Q C14 C15 DOUB Y N 19 25Q N11 C10 SING Y N 20 25Q C16 C15 SING Y N 21 25Q C16 O30 SING N N 22 25Q O30 C35 SING N N 23 25Q C9 C10 DOUB Y N 24 25Q C9 C22 SING N N 25 25Q C10 N21 SING N N 26 25Q N24 C22 SING N N 27 25Q C22 O23 DOUB N N 28 25Q C1 H1 SING N N 29 25Q C2 H2 SING N N 30 25Q C3 H3 SING N N 31 25Q C6 H4 SING N N 32 25Q N24 H5 SING N N 33 25Q N24 H6 SING N N 34 25Q N21 H7 SING N N 35 25Q N21 H8 SING N N 36 25Q C19 H9 SING N N 37 25Q C18 H10 SING N N 38 25Q C17 H11 SING N N 39 25Q C15 H12 SING N N 40 25Q C35 H13 SING N N 41 25Q C35 H14 SING N N 42 25Q C35 H15 SING N N 43 # 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 25Q SMILES ACDLabs 12.01 "O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N" 25Q InChI InChI 1.03 "InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)" 25Q InChIKey InChI 1.03 CHHKMVNVTYIPGZ-UHFFFAOYSA-N 25Q SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23" 25Q SMILES CACTVS 3.385 "COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23" 25Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)n2c(c(c3c2nc4ccccc4n3)C(=O)N)N" 25Q SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)n2c(c(c3c2nc4ccccc4n3)C(=O)N)N" # 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 25Q "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide" 25Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 25Q "Create component" 2014-03-14 RCSB 25Q "Initial release" 2014-08-13 RCSB 25Q "Modify descriptor" 2014-09-05 RCSB #