data_SX7 # _chem_comp.id SX7 _chem_comp.name "2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 374.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SX7 _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 3DK3 _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 SX7 O1 O1 O 0 1 N N N -85.013 80.480 89.564 6.088 -0.500 0.893 O1 SX7 1 SX7 C7 C7 C 0 1 Y N N -84.223 81.104 99.439 -4.035 1.972 0.651 C7 SX7 2 SX7 C6 C6 C 0 1 Y N N -83.340 80.562 98.525 -3.508 0.730 0.509 C6 SX7 3 SX7 C1 C1 C 0 1 N N N -82.447 79.847 102.173 -5.291 -0.066 -2.751 C1 SX7 4 SX7 N1 N1 N 0 1 Y N N -81.457 79.475 99.936 -5.310 -0.797 -0.417 N1 SX7 5 SX7 C5 C5 C 0 1 Y N N -82.270 79.575 98.831 -4.255 -0.541 0.408 C5 SX7 6 SX7 C4 C4 C 0 1 Y N N -81.874 78.553 97.992 -4.017 -1.690 1.129 C4 SX7 7 SX7 C3 C3 C 0 1 Y N N -80.842 77.892 98.675 -4.949 -2.646 0.724 C3 SX7 8 SX7 C2 C2 C 0 1 N N N -81.435 80.282 101.144 -5.910 0.143 -1.367 C2 SX7 9 SX7 C19 C19 C 0 1 N N N -84.754 81.584 90.050 5.248 -0.054 0.135 C19 SX7 10 SX7 N6 N6 N 0 1 N N N -85.375 82.775 89.638 5.560 0.961 -0.694 N6 SX7 11 SX7 C21 C21 C 0 1 N N N -84.879 84.116 89.926 6.936 1.461 -0.756 C21 SX7 12 SX7 C20 C20 C 0 1 N N N -86.769 82.719 89.226 4.523 1.566 -1.534 C20 SX7 13 SX7 C17 C17 C 0 1 Y N N -83.721 81.598 91.121 3.888 -0.624 0.125 C17 SX7 14 SX7 C16 C16 C 0 1 Y N N -82.347 81.515 90.809 3.705 -2.010 -0.006 C16 SX7 15 SX7 N5 N5 N 0 1 N N N -81.865 81.422 89.485 4.805 -2.848 -0.126 N5 SX7 16 SX7 C15 C15 C 0 1 Y N N -81.424 81.526 91.868 2.420 -2.541 -0.016 C15 SX7 17 SX7 C14 C14 C 0 1 Y N N -81.854 81.620 93.204 1.327 -1.712 0.104 C14 SX7 18 SX7 C18 C18 C 0 1 Y N N -84.148 81.685 92.460 2.777 0.212 0.250 C18 SX7 19 SX7 C13 C13 C 0 1 Y N N -83.226 81.707 93.524 1.499 -0.332 0.234 C13 SX7 20 SX7 C10 C10 C 0 1 Y N N -83.708 81.796 94.913 0.315 0.553 0.362 C10 SX7 21 SX7 C9 C9 C 0 1 Y N N -84.780 82.626 95.278 0.476 1.935 0.493 C9 SX7 22 SX7 N4 N4 N 0 1 Y N N -85.310 82.775 96.521 -0.560 2.736 0.608 N4 SX7 23 SX7 C11 C11 C 0 1 Y N N -83.128 81.030 95.944 -0.972 0.018 0.352 C11 SX7 24 SX7 C12 C12 C 0 1 Y N N -83.633 81.137 97.257 -2.046 0.896 0.475 C12 SX7 25 SX7 C8 C8 C 0 1 Y N N -84.699 82.012 97.449 -1.805 2.277 0.604 C8 SX7 26 SX7 N3 N3 N 0 1 Y N N -85.041 81.981 98.771 -3.030 2.896 0.708 N3 SX7 27 SX7 N2 N2 N 0 1 Y N N -80.583 78.448 99.856 -5.714 -2.120 -0.198 N2 SX7 28 SX7 H7 H7 H 0 1 N N N -84.263 80.877 100.494 -5.089 2.198 0.705 H7 SX7 29 SX7 H1 H1 H 0 1 N N N -81.954 79.741 103.151 -5.738 0.633 -3.458 H1 SX7 30 SX7 H1A H1A H 0 1 N N N -83.245 80.601 102.244 -4.216 0.107 -2.698 H1A SX7 31 SX7 H1B H1B H 0 1 N N N -82.881 78.881 101.875 -5.479 -1.087 -3.082 H1B SX7 32 SX7 H4 H4 H 0 1 N N N -82.273 78.313 97.018 -3.247 -1.827 1.874 H4 SX7 33 SX7 H3 H3 H 0 1 N N N -80.318 77.031 98.287 -5.023 -3.654 1.104 H3 SX7 34 SX7 H2 H2 H 0 1 N N N -81.655 81.323 100.865 -5.722 1.164 -1.036 H2 SX7 35 SX7 H2A H2A H 0 1 N N N -80.439 80.167 101.596 -6.985 -0.030 -1.420 H2A SX7 36 SX7 H21 H21 H 0 1 N N N -84.754 84.236 91.012 7.488 0.910 -1.517 H21 SX7 37 SX7 H21A H21A H 0 0 N N N -83.910 84.263 89.427 6.926 2.521 -1.009 H21A SX7 38 SX7 H21B H21B H 0 0 N N N -85.599 84.860 89.556 7.416 1.322 0.213 H21B SX7 39 SX7 H20 H20 H 0 1 N N N -87.415 82.705 90.116 4.095 2.427 -1.020 H20 SX7 40 SX7 H20A H20A H 0 0 N N N -87.006 83.602 88.615 4.962 1.888 -2.478 H20A SX7 41 SX7 H20B H20B H 0 0 N N N -86.940 81.807 88.635 3.740 0.833 -1.729 H20B SX7 42 SX7 HN5 HN5 H 0 1 N N N -82.637 81.400 88.850 5.701 -2.486 -0.047 HN5 SX7 43 SX7 HN5A HN5A H 0 0 N N N -81.290 82.215 89.283 4.677 -3.796 -0.289 HN5A SX7 44 SX7 H15 H15 H 0 1 N N N -80.368 81.461 91.653 2.279 -3.607 -0.117 H15 SX7 45 SX7 H14 H14 H 0 1 N N N -81.122 81.626 93.998 0.331 -2.131 0.096 H14 SX7 46 SX7 H18 H18 H 0 1 N N N -85.205 81.736 92.675 2.911 1.278 0.356 H18 SX7 47 SX7 H9 H9 H 0 1 N N N -85.231 83.208 94.488 1.472 2.353 0.501 H9 SX7 48 SX7 H11 H11 H 0 1 N N N -82.303 80.366 95.731 -1.132 -1.045 0.252 H11 SX7 49 SX7 HN3 HN3 H 0 1 N N N -85.776 82.516 99.189 -3.161 3.852 0.807 HN3 SX7 50 # # 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 SX7 O1 C19 DOUB N N 1 SX7 C7 C6 DOUB Y N 2 SX7 C7 N3 SING Y N 3 SX7 C6 C5 SING Y N 4 SX7 C6 C12 SING Y N 5 SX7 C1 C2 SING N N 6 SX7 N1 C5 SING Y N 7 SX7 N1 C2 SING N N 8 SX7 N1 N2 SING Y N 9 SX7 C5 C4 DOUB Y N 10 SX7 C4 C3 SING Y N 11 SX7 C3 N2 DOUB Y N 12 SX7 C19 N6 SING N N 13 SX7 C19 C17 SING N N 14 SX7 N6 C21 SING N N 15 SX7 N6 C20 SING N N 16 SX7 C17 C16 DOUB Y N 17 SX7 C17 C18 SING Y N 18 SX7 C16 N5 SING N N 19 SX7 C16 C15 SING Y N 20 SX7 C15 C14 DOUB Y N 21 SX7 C14 C13 SING Y N 22 SX7 C18 C13 DOUB Y N 23 SX7 C13 C10 SING Y N 24 SX7 C10 C9 DOUB Y N 25 SX7 C10 C11 SING Y N 26 SX7 C9 N4 SING Y N 27 SX7 N4 C8 DOUB Y N 28 SX7 C11 C12 DOUB Y N 29 SX7 C12 C8 SING Y N 30 SX7 C8 N3 SING Y N 31 SX7 C7 H7 SING N N 32 SX7 C1 H1 SING N N 33 SX7 C1 H1A SING N N 34 SX7 C1 H1B SING N N 35 SX7 C4 H4 SING N N 36 SX7 C3 H3 SING N N 37 SX7 C2 H2 SING N N 38 SX7 C2 H2A SING N N 39 SX7 C21 H21 SING N N 40 SX7 C21 H21A SING N N 41 SX7 C21 H21B SING N N 42 SX7 C20 H20 SING N N 43 SX7 C20 H20A SING N N 44 SX7 C20 H20B SING N N 45 SX7 N5 HN5 SING N N 46 SX7 N5 HN5A SING N N 47 SX7 C15 H15 SING N N 48 SX7 C14 H14 SING N N 49 SX7 C18 H18 SING N N 50 SX7 C9 H9 SING N N 51 SX7 C11 H11 SING N N 52 SX7 N3 HN3 SING N N 53 # # 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 SX7 SMILES ACDLabs 10.04 "O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N" SX7 SMILES_CANONICAL CACTVS 3.341 "CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C" SX7 SMILES CACTVS 3.341 "CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C" SX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N" SX7 SMILES "OpenEye OEToolkits" 1.5.0 "CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N" SX7 InChI InChI 1.03 "InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)" SX7 InChIKey InChI 1.03 INAGORZAOFUKOZ-UHFFFAOYSA-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 SX7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide" SX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SX7 "Create component" 2008-06-25 RCSB SX7 "Modify aromatic_flag" 2011-06-04 RCSB SX7 "Modify descriptor" 2011-06-04 RCSB SX7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SX7 _pdbx_chem_comp_synonyms.name "2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##