data_7RO # _chem_comp.id 7RO _chem_comp.name "tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _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 494.973 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7RO _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 4C4G _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 7RO O2 O2 O 0 1 N N N -2.613 39.517 128.699 3.741 1.109 -1.701 O2 7RO 1 7RO C20 C20 C 0 1 N N N -1.907 40.501 128.886 3.505 0.905 -0.527 C20 7RO 2 7RO O1 O1 O 0 1 N N N -1.173 41.123 127.882 3.926 1.780 0.406 O1 7RO 3 7RO C21 C21 C 0 1 N N N -1.272 40.702 126.467 4.657 2.943 -0.064 C21 7RO 4 7RO C24 C24 C 0 1 N N N -2.630 41.140 125.954 3.773 3.751 -1.015 C24 7RO 5 7RO C23 C23 C 0 1 N N N -0.167 41.511 125.832 5.051 3.814 1.131 C23 7RO 6 7RO C22 C22 C 0 1 N N N -1.046 39.220 126.240 5.918 2.489 -0.802 C22 7RO 7 7RO N5 N5 N 0 1 Y N N -1.768 41.075 130.176 2.816 -0.193 -0.159 N5 7RO 8 7RO C4 C4 C 0 1 Y N N -2.307 40.578 131.431 3.376 -1.418 0.154 C4 7RO 9 7RO C3 C3 C 0 1 Y N N -3.063 39.336 131.636 4.824 -1.723 0.137 C3 7RO 10 7RO C1 C1 C 0 1 Y N N -4.075 38.699 130.829 5.861 -0.828 -0.197 C1 7RO 11 7RO N1 N1 N 0 1 Y N N -4.535 37.570 131.439 6.997 -1.466 -0.094 N1 7RO 12 7RO C2 C2 C 0 1 Y N N -2.947 38.511 132.774 5.401 -2.923 0.447 C2 7RO 13 7RO N N N 0 1 Y N N -3.865 37.482 132.641 6.735 -2.782 0.305 N 7RO 14 7RO C C C 0 1 N N N -4.228 36.517 133.686 7.737 -3.825 0.534 C 7RO 15 7RO C19 C19 C 0 1 Y N N -1.045 42.266 130.456 1.444 -0.265 -0.031 C19 7RO 16 7RO C6 C6 C 0 1 Y N N -1.142 42.489 131.872 1.125 -1.580 0.370 C6 7RO 17 7RO C5 C5 C 0 1 Y N N -1.930 41.452 132.419 2.398 -2.295 0.480 C5 7RO 18 7RO C18 C18 C 0 1 Y N N -0.284 43.124 129.626 0.405 0.639 -0.208 C18 7RO 19 7RO C8 C8 C 0 1 Y N N 0.403 44.187 130.290 -0.897 0.214 0.016 C8 7RO 20 7RO N2 N2 N 0 1 Y N N 0.312 44.409 131.685 -1.160 -1.031 0.393 N2 7RO 21 7RO C7 C7 C 0 1 Y N N -0.456 43.558 132.424 -0.209 -1.924 0.573 C7 7RO 22 7RO N3 N3 N 0 1 N N N 1.273 45.021 129.560 -1.947 1.112 -0.158 N3 7RO 23 7RO C9 C9 C 0 1 Y N N 1.386 45.207 128.179 -3.264 0.670 -0.063 C9 7RO 24 7RO C17 C17 C 0 1 Y N N 1.617 44.134 127.317 -3.567 -0.666 -0.310 C17 7RO 25 7RO C16 C16 C 0 1 Y N N 1.838 44.350 125.977 -4.867 -1.107 -0.217 C16 7RO 26 7RO C12 C12 C 0 1 Y N N 1.834 45.631 125.449 -5.885 -0.211 0.125 C12 7RO 27 7RO C11 C11 C 0 1 Y N N 1.560 46.758 126.252 -5.578 1.130 0.372 C11 7RO 28 7RO C10 C10 C 0 1 Y N N 1.347 46.544 127.624 -4.274 1.564 0.283 C10 7RO 29 7RO CL CL CL 0 0 N N N 1.049 47.976 128.649 -3.890 3.228 0.596 CL 7RO 30 7RO C13 C13 C 0 1 N N N 2.296 45.795 124.038 -7.280 -0.680 0.224 C13 7RO 31 7RO O O O 0 1 N N N 3.185 46.618 123.782 -8.046 -0.149 1.005 O 7RO 32 7RO N4 N4 N 0 1 N N N 1.762 44.969 123.009 -7.706 -1.698 -0.551 N4 7RO 33 7RO C15 C15 C 0 1 N N N 2.511 44.800 121.753 -9.053 -2.244 -0.368 C15 7RO 34 7RO C14 C14 C 0 1 N N N 0.318 44.712 122.884 -6.821 -2.258 -1.576 C14 7RO 35 7RO H241 H241 H 0 0 N N N -2.738 40.842 124.901 2.874 4.075 -0.489 H241 7RO 36 7RO H242 H242 H 0 0 N N N -3.420 40.663 126.553 4.322 4.625 -1.368 H242 7RO 37 7RO H243 H243 H 0 0 N N N -2.718 42.233 126.036 3.493 3.131 -1.866 H243 7RO 38 7RO H231 H231 H 0 0 N N N -0.125 41.293 124.755 5.681 3.238 1.809 H231 7RO 39 7RO H232 H232 H 0 0 N N N -0.365 42.583 125.981 5.600 4.688 0.778 H232 7RO 40 7RO H233 H233 H 0 0 N N N 0.794 41.247 126.297 4.152 4.137 1.656 H233 7RO 41 7RO H221 H221 H 0 0 N N N -1.137 38.995 125.167 5.638 1.868 -1.653 H221 7RO 42 7RO H222 H222 H 0 0 N N N -0.039 38.945 126.588 6.467 3.362 -1.154 H222 7RO 43 7RO H223 H223 H 0 0 N N N -1.797 38.645 126.800 6.549 1.913 -0.124 H223 7RO 44 7RO H5 H5 H 0 1 N N N -2.196 41.361 133.462 2.531 -3.327 0.769 H5 7RO 45 7RO H1 H1 H 0 1 N N N -4.420 39.066 129.874 5.738 0.205 -0.486 H1 7RO 46 7RO H2 H2 H 0 1 N N N -2.266 38.655 133.600 4.883 -3.821 0.749 H2 7RO 47 7RO HC1 HC1 H 0 1 N N N -5.084 35.914 133.348 8.057 -3.800 1.575 HC1 7RO 48 7RO HC2 HC2 H 0 1 N N N -3.372 35.857 133.888 7.304 -4.800 0.310 HC2 7RO 49 7RO HC3 HC3 H 0 1 N N N -4.500 37.057 134.605 8.596 -3.652 -0.115 HC3 7RO 50 7RO H18 H18 H 0 1 N N N -0.226 42.984 128.557 0.607 1.655 -0.514 H18 7RO 51 7RO H7 H7 H 0 1 N N N -0.533 43.725 133.488 -0.465 -2.928 0.881 H7 7RO 52 7RO H3 H3 H 0 1 N N N 1.906 45.562 130.114 -1.762 2.046 -0.345 H3 7RO 53 7RO H17 H17 H 0 1 N N N 1.622 43.126 127.705 -2.781 -1.358 -0.574 H17 7RO 54 7RO H16 H16 H 0 1 N N N 2.018 43.507 125.326 -5.102 -2.143 -0.409 H16 7RO 55 7RO H11 H11 H 0 1 N N N 1.516 47.750 125.827 -6.362 1.824 0.636 H11 7RO 56 7RO H151 H151 H 0 0 N N N 1.952 44.134 121.079 -9.753 -1.706 -1.007 H151 7RO 57 7RO H152 H152 H 0 0 N N N 2.645 45.780 121.272 -9.055 -3.301 -0.635 H152 7RO 58 7RO H153 H153 H 0 0 N N N 3.496 44.360 121.970 -9.352 -2.132 0.674 H153 7RO 59 7RO H141 H141 H 0 0 N N N 0.136 44.051 122.024 -6.273 -3.103 -1.160 H141 7RO 60 7RO H142 H142 H 0 0 N N N -0.049 44.229 123.801 -7.416 -2.592 -2.426 H142 7RO 61 7RO H143 H143 H 0 0 N N N -0.212 45.664 122.734 -6.116 -1.494 -1.904 H143 7RO 62 # 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 7RO O2 C20 DOUB N N 1 7RO C20 O1 SING N N 2 7RO C20 N5 SING N N 3 7RO O1 C21 SING N N 4 7RO C21 C24 SING N N 5 7RO C21 C23 SING N N 6 7RO C21 C22 SING N N 7 7RO N5 C4 SING Y N 8 7RO N5 C19 SING Y N 9 7RO C4 C3 SING N N 10 7RO C4 C5 DOUB Y N 11 7RO C3 C1 SING Y N 12 7RO C3 C2 DOUB Y N 13 7RO C1 N1 DOUB Y N 14 7RO N1 N SING Y N 15 7RO C2 N SING Y N 16 7RO N C SING N N 17 7RO C19 C6 SING Y N 18 7RO C19 C18 DOUB Y N 19 7RO C6 C5 SING Y N 20 7RO C6 C7 DOUB Y N 21 7RO C18 C8 SING Y N 22 7RO C8 N2 DOUB Y N 23 7RO C8 N3 SING N N 24 7RO N2 C7 SING Y N 25 7RO N3 C9 SING N N 26 7RO C9 C17 SING Y N 27 7RO C9 C10 DOUB Y N 28 7RO C17 C16 DOUB Y N 29 7RO C16 C12 SING Y N 30 7RO C12 C11 DOUB Y N 31 7RO C12 C13 SING N N 32 7RO C11 C10 SING Y N 33 7RO C10 CL SING N N 34 7RO C13 O DOUB N N 35 7RO C13 N4 SING N N 36 7RO N4 C15 SING N N 37 7RO N4 C14 SING N N 38 7RO C24 H241 SING N N 39 7RO C24 H242 SING N N 40 7RO C24 H243 SING N N 41 7RO C23 H231 SING N N 42 7RO C23 H232 SING N N 43 7RO C23 H233 SING N N 44 7RO C22 H221 SING N N 45 7RO C22 H222 SING N N 46 7RO C22 H223 SING N N 47 7RO C5 H5 SING N N 48 7RO C1 H1 SING N N 49 7RO C2 H2 SING N N 50 7RO C HC1 SING N N 51 7RO C HC2 SING N N 52 7RO C HC3 SING N N 53 7RO C18 H18 SING N N 54 7RO C7 H7 SING N N 55 7RO N3 H3 SING N N 56 7RO C17 H17 SING N N 57 7RO C16 H16 SING N N 58 7RO C11 H11 SING N N 59 7RO C15 H151 SING N N 60 7RO C15 H152 SING N N 61 7RO C15 H153 SING N N 62 7RO C14 H141 SING N N 63 7RO C14 H142 SING N N 64 7RO C14 H143 SING N N 65 # 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 7RO SMILES ACDLabs 12.01 "O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)OC(C)(C)C)c4" 7RO InChI InChI 1.03 "InChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29)" 7RO InChIKey InChI 1.03 KYBALIQJYSWGLI-UHFFFAOYSA-N 7RO SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1" 7RO SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1" 7RO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)C(=O)N(C)C" 7RO SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)Nc4ccc(cc4Cl)C(=O)N(C)C" # 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 7RO "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate" 7RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl 6-[[2-chloranyl-4-(dimethylcarbamoyl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7RO "Create component" 2013-09-05 EBI 7RO "Initial release" 2013-12-04 RCSB 7RO "Modify descriptor" 2014-09-05 RCSB #