data_4T9 # _chem_comp.id 4T9 _chem_comp.name "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O2" _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 335.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T9 _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 4C4E _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 4T9 C3 C3 C 0 1 N N N 2.985 45.916 124.908 -6.237 -2.806 -0.256 C3 4T9 1 4T9 O1 O1 O 0 1 N N N 1.688 46.139 125.478 -6.219 -1.416 0.073 O1 4T9 2 4T9 C2 C2 C 0 1 Y N N 1.604 45.838 126.826 -5.040 -0.756 -0.097 C2 4T9 3 4T9 C4 C4 C 0 1 Y N N 1.565 44.488 127.244 -3.929 -1.434 -0.569 C4 4T9 4 4T9 C5 C5 C 0 1 Y N N 1.395 44.187 128.586 -2.731 -0.766 -0.742 C5 4T9 5 4T9 C6 C6 C 0 1 Y N N 1.237 45.229 129.550 -2.640 0.587 -0.443 C6 4T9 6 4T9 C17 C17 C 0 1 Y N N 1.303 46.584 129.158 -3.753 1.270 0.031 C17 4T9 7 4T9 C1 C1 C 0 1 Y N N 1.491 46.890 127.794 -4.954 0.601 0.199 C1 4T9 8 4T9 O O O 0 1 N N N 1.616 48.202 127.374 -6.046 1.269 0.656 O 4T9 9 4T9 C C C 0 1 N N N 0.384 48.917 127.207 -5.885 2.660 0.939 C 4T9 10 4T9 N N N 0 1 N N N 0.924 44.995 130.920 -1.427 1.262 -0.618 N 4T9 11 4T9 C7 C7 C 0 1 Y N N 0.032 44.040 131.486 -0.226 0.629 -0.305 C7 4T9 12 4T9 C16 C16 C 0 1 Y N N -0.551 43.038 130.652 0.972 1.262 -0.597 C16 4T9 13 4T9 C10 C10 C 0 1 Y N N -1.343 42.087 131.290 2.165 0.621 -0.281 C10 4T9 14 4T9 N2 N2 N 0 1 Y N N -2.007 41.020 130.764 3.493 0.941 -0.422 N2 4T9 15 4T9 C11 C11 C 0 1 Y N N -2.674 40.373 131.826 4.274 -0.081 0.071 C11 4T9 16 4T9 C15 C15 C 0 1 Y N N -2.434 41.041 133.005 3.481 -1.076 0.539 C15 4T9 17 4T9 C9 C9 C 0 1 Y N N -1.584 42.118 132.693 2.097 -0.653 0.326 C9 4T9 18 4T9 C8 C8 C 0 1 Y N N -0.980 43.133 133.428 0.850 -1.218 0.585 C8 4T9 19 4T9 N1 N1 N 0 1 Y N N -0.191 44.085 132.872 -0.252 -0.567 0.271 N1 4T9 20 4T9 C12 C12 C 0 1 Y N N -3.387 39.151 131.616 5.754 -0.091 0.088 C12 4T9 21 4T9 C14 C14 C 0 1 Y N N -3.431 38.063 132.549 6.549 -1.092 0.572 C14 4T9 22 4T9 N4 N4 N 0 1 Y N N -4.070 37.003 131.991 7.832 -0.711 0.400 N4 4T9 23 4T9 N3 N3 N 0 1 Y N N -4.437 37.404 130.743 7.837 0.552 -0.203 N3 4T9 24 4T9 C13 C13 C 0 1 Y N N -4.052 38.712 130.472 6.600 0.926 -0.397 C13 4T9 25 4T9 H31C H31C H 0 0 N N N 2.967 46.178 123.840 -5.978 -2.934 -1.307 H31C 4T9 26 4T9 H32C H32C H 0 0 N N N 3.726 46.542 125.426 -5.513 -3.335 0.364 H32C 4T9 27 4T9 H33C H33C H 0 0 N N N 3.258 44.856 125.021 -7.233 -3.209 -0.075 H33C 4T9 28 4T9 H4 H4 H 0 1 N N N 1.667 43.694 126.520 -3.998 -2.487 -0.803 H4 4T9 29 4T9 H5 H5 H 0 1 N N N 1.382 43.155 128.906 -1.865 -1.297 -1.110 H5 4T9 30 4T9 H17 H17 H 0 1 N N N 1.211 47.373 129.890 -3.682 2.322 0.264 H17 4T9 31 4T9 H H H 0 1 N N N 1.397 45.584 131.576 -1.422 2.171 -0.956 H 4T9 32 4T9 HC1 HC1 H 0 1 N N N 0.597 49.943 126.873 -6.830 3.071 1.296 HC1 4T9 33 4T9 HC2 HC2 H 0 1 N N N -0.236 48.408 126.454 -5.120 2.789 1.706 HC2 4T9 34 4T9 HC3 HC3 H 0 1 N N N -0.155 48.948 128.166 -5.581 3.183 0.032 HC3 4T9 35 4T9 H16 H16 H 0 1 N N N -0.387 43.019 129.585 0.979 2.237 -1.062 H16 4T9 36 4T9 H2 H2 H 0 1 N N N -2.019 40.746 129.802 3.830 1.762 -0.812 H2 4T9 37 4T9 H15 H15 H 0 1 N N N -2.823 40.788 133.980 3.808 -2.004 0.984 H15 4T9 38 4T9 H8 H8 H 0 1 N N N -1.148 43.164 134.494 0.787 -2.191 1.049 H8 4T9 39 4T9 H14 H14 H 0 1 N N N -3.018 38.084 133.547 6.213 -2.019 1.012 H14 4T9 40 4T9 H13 H13 H 0 1 N N N -4.231 39.271 129.565 6.282 1.855 -0.848 H13 4T9 41 4T9 HA HA H 0 1 N N N -4.237 36.111 132.411 8.616 -1.224 0.651 HA 4T9 42 # 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 4T9 C3 O1 SING N N 1 4T9 O1 C2 SING N N 2 4T9 C2 C4 SING Y N 3 4T9 C2 C1 DOUB Y N 4 4T9 C4 C5 DOUB Y N 5 4T9 C5 C6 SING Y N 6 4T9 C6 C17 DOUB Y N 7 4T9 C6 N SING N N 8 4T9 C17 C1 SING Y N 9 4T9 C1 O SING N N 10 4T9 O C SING N N 11 4T9 N C7 SING N N 12 4T9 C7 C16 SING Y N 13 4T9 C7 N1 DOUB Y N 14 4T9 C16 C10 DOUB Y N 15 4T9 C10 N2 SING Y N 16 4T9 C10 C9 SING Y N 17 4T9 N2 C11 SING Y N 18 4T9 C11 C15 DOUB Y N 19 4T9 C11 C12 SING N N 20 4T9 C15 C9 SING Y N 21 4T9 C9 C8 DOUB Y N 22 4T9 C8 N1 SING Y N 23 4T9 C12 C14 DOUB Y N 24 4T9 C12 C13 SING Y N 25 4T9 C14 N4 SING Y N 26 4T9 N4 N3 SING Y N 27 4T9 N3 C13 DOUB Y N 28 4T9 C3 H31C SING N N 29 4T9 C3 H32C SING N N 30 4T9 C3 H33C SING N N 31 4T9 C4 H4 SING N N 32 4T9 C5 H5 SING N N 33 4T9 C17 H17 SING N N 34 4T9 N H SING N N 35 4T9 C HC1 SING N N 36 4T9 C HC2 SING N N 37 4T9 C HC3 SING N N 38 4T9 C16 H16 SING N N 39 4T9 N2 H2 SING N N 40 4T9 C15 H15 SING N N 41 4T9 C8 H8 SING N N 42 4T9 C14 H14 SING N N 43 4T9 C13 H13 SING N N 44 4T9 N4 HA SING N N 45 # 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 4T9 SMILES ACDLabs 12.01 "O(c1ccc(cc1OC)Nc4ncc3c(nc(c2cnnc2)c3)c4)C" 4T9 InChI InChI 1.03 "InChI=1S/C18H17N5O2/c1-24-16-4-3-13(6-17(16)25-2)22-18-7-15-11(8-19-18)5-14(23-15)12-9-20-21-10-12/h3-10,23H,1-2H3,(H,19,22)(H,20,21)" 4T9 InChIKey InChI 1.03 UIEXDKQSWATHMD-UHFFFAOYSA-N 4T9 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC" 4T9 SMILES CACTVS 3.385 "COc1ccc(Nc2cc3[nH]c(cc3cn2)c4c[nH]nc4)cc1OC" 4T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2" 4T9 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)Nc2cc3c(cc([nH]3)c4c[nH]nc4)cn2" # 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 4T9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 4T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4T9 "Create component" 2013-09-05 EBI 4T9 "Initial release" 2013-12-04 RCSB 4T9 "Modify descriptor" 2014-09-05 RCSB #