data_8NM # _chem_comp.id 8NM _chem_comp.name "N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-06-16 _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 409.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NM _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 5UVX _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 8NM C4 C1 C 0 1 Y N N -0.977 7.103 12.708 2.471 -0.374 0.485 C4 8NM 1 8NM C5 C2 C 0 1 Y N N -2.946 11.024 12.343 -0.433 -3.859 1.254 C5 8NM 2 8NM C6 C3 C 0 1 Y N N -4.695 10.797 10.726 -0.019 -3.897 -1.112 C6 8NM 3 8NM C7 C4 C 0 1 Y N N -2.005 7.840 12.174 1.491 -1.335 0.326 C7 8NM 4 8NM C8 C5 C 0 1 Y N N -2.166 9.262 7.839 -2.171 1.588 2.246 C8 8NM 5 8NM C10 C6 C 0 1 Y N N -2.459 9.775 6.607 -3.315 2.087 2.758 C10 8NM 6 8NM C13 C7 C 0 1 Y N N 0.297 7.245 12.207 2.145 0.976 0.417 C13 8NM 7 8NM C15 C8 C 0 1 Y N N -1.753 8.725 11.138 0.178 -0.958 0.099 C15 8NM 8 8NM C17 C9 C 0 1 N N N 0.895 10.557 9.530 -2.109 0.696 -1.453 C17 8NM 9 8NM C20 C10 C 0 1 N N N 2.439 12.281 8.796 -3.944 0.929 -3.038 C20 8NM 10 8NM C21 C11 C 0 1 N N N 3.690 7.588 12.503 4.179 1.896 -1.961 C21 8NM 11 8NM C1 C12 C 0 1 Y N N -4.863 12.448 12.428 0.336 -5.867 0.201 C1 8NM 12 8NM C2 C13 C 0 1 Y N N -3.643 12.052 12.922 -0.058 -5.186 1.338 C2 8NM 13 8NM C3 C14 C 0 1 Y N N -5.394 11.822 11.323 0.356 -5.223 -1.022 C3 8NM 14 8NM C9 C15 C 0 1 Y N N 0.542 8.139 11.173 0.834 1.364 0.190 C9 8NM 15 8NM C11 C16 C 0 1 Y N N -0.978 9.901 8.293 -2.387 1.337 0.877 C11 8NM 16 8NM C12 C17 C 0 1 Y N N -0.481 8.879 10.612 -0.157 0.398 0.029 C12 8NM 17 8NM C14 C18 C 0 1 Y N N -3.482 10.394 11.249 -0.415 -3.210 0.028 C14 8NM 18 8NM C16 C19 C 0 1 Y N N -0.596 10.776 7.298 -3.707 1.708 0.598 C16 8NM 19 8NM C18 C20 C 0 1 N N N -0.197 9.777 9.472 -1.561 0.806 -0.215 C18 8NM 20 8NM C19 C21 C 0 1 N N N 0.569 11.627 7.366 -4.191 1.560 -0.715 C19 8NM 21 8NM N22 N1 N 0 1 Y N N -1.512 10.706 6.283 -4.254 2.167 1.775 N22 8NM 22 8NM N23 N2 N 0 1 N N N 1.270 11.447 8.542 -3.400 1.069 -1.685 N23 8NM 23 8NM N24 N3 N 0 1 N N N 1.278 6.432 12.847 3.142 1.944 0.580 N24 8NM 24 8NM O25 O1 O 0 1 N N N 0.869 12.399 6.459 -5.340 1.878 -0.975 O25 8NM 25 8NM O26 O2 O 0 1 N N N 3.438 5.059 12.850 5.016 0.459 0.125 O26 8NM 26 8NM O27 O3 O 0 1 N N N 2.550 6.032 10.674 5.347 2.909 0.214 O27 8NM 27 8NM O28 O4 O 0 1 N N N -2.844 9.368 10.581 -0.785 -1.906 -0.058 O28 8NM 28 8NM S29 S1 S 0 1 N N N 2.769 6.114 12.103 4.594 1.776 -0.199 S29 8NM 29 8NM H4 H1 H 0 1 N N N -1.167 6.415 13.518 3.493 -0.672 0.667 H4 8NM 30 8NM H5 H2 H 0 1 N N N -1.991 10.715 12.741 -0.745 -3.329 2.142 H5 8NM 31 8NM H6 H3 H 0 1 N N N -5.095 10.309 9.850 -0.004 -3.394 -2.067 H6 8NM 32 8NM H7 H4 H 0 1 N N N -3.007 7.730 12.560 1.750 -2.382 0.380 H7 8NM 33 8NM H8 H5 H 0 1 N N N -2.731 8.511 8.370 -1.253 1.415 2.788 H8 8NM 34 8NM H10 H6 H 0 1 N N N -3.300 9.492 5.991 -3.463 2.378 3.787 H10 8NM 35 8NM H17 H7 H 0 1 N N N 1.521 10.484 10.407 -1.514 0.307 -2.266 H17 8NM 36 8NM H202 H8 H 0 0 N N N 2.618 12.935 7.930 -4.394 -0.057 -3.149 H202 8NM 37 8NM H203 H9 H 0 0 N N N 2.263 12.896 9.690 -4.701 1.695 -3.206 H203 8NM 38 8NM H201 H10 H 0 0 N N N 3.318 11.640 8.959 -3.141 1.046 -3.766 H201 8NM 39 8NM H1 H14 H 0 1 N N N -5.405 13.250 12.907 0.630 -6.904 0.269 H1 8NM 40 8NM H2 H15 H 0 1 N N N -3.227 12.559 13.780 -0.071 -5.691 2.293 H2 8NM 41 8NM H3 H16 H 0 1 N N N -6.350 12.132 10.928 0.664 -5.758 -1.908 H3 8NM 42 8NM H9 H17 H 0 1 N N N 1.549 8.258 10.801 0.581 2.412 0.138 H9 8NM 43 8NM H22 H18 H 0 1 N N N -1.492 11.247 5.442 -5.161 2.493 1.885 H22 8NM 44 8NM H11 H11 H 0 1 N N N 4.700 7.518 12.074 3.720 2.865 -2.161 H11 8NM 45 8NM H12 H12 H 0 1 N N N 3.175 8.466 12.087 5.087 1.796 -2.556 H12 8NM 46 8NM H13 H13 H 0 1 N N N 3.763 7.690 13.596 3.482 1.102 -2.225 H13 8NM 47 8NM H14 H19 H 0 1 N N N 1.484 6.871 13.722 2.983 2.714 1.148 H14 8NM 48 # 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 8NM C4 C7 DOUB Y N 1 8NM C4 C13 SING Y N 2 8NM C5 C2 DOUB Y N 3 8NM C5 C14 SING Y N 4 8NM C6 C3 SING Y N 5 8NM C6 C14 DOUB Y N 6 8NM C7 C15 SING Y N 7 8NM C8 C10 DOUB Y N 8 8NM C8 C11 SING Y N 9 8NM C10 N22 SING Y N 10 8NM C13 C9 DOUB Y N 11 8NM C13 N24 SING N N 12 8NM C15 C12 DOUB Y N 13 8NM C15 O28 SING N N 14 8NM C17 C18 DOUB N N 15 8NM C17 N23 SING N N 16 8NM C20 N23 SING N N 17 8NM C21 S29 SING N N 18 8NM C1 C2 SING Y N 19 8NM C1 C3 DOUB Y N 20 8NM C9 C12 SING Y N 21 8NM C11 C16 DOUB Y N 22 8NM C11 C18 SING N N 23 8NM C12 C18 SING N N 24 8NM C14 O28 SING N N 25 8NM C16 C19 SING N N 26 8NM C16 N22 SING Y N 27 8NM C19 N23 SING N N 28 8NM C19 O25 DOUB N N 29 8NM N24 S29 SING N N 30 8NM O26 S29 DOUB N N 31 8NM O27 S29 DOUB N N 32 8NM C4 H4 SING N N 33 8NM C5 H5 SING N N 34 8NM C6 H6 SING N N 35 8NM C7 H7 SING N N 36 8NM C8 H8 SING N N 37 8NM C10 H10 SING N N 38 8NM C17 H17 SING N N 39 8NM C20 H202 SING N N 40 8NM C20 H203 SING N N 41 8NM C20 H201 SING N N 42 8NM C1 H1 SING N N 43 8NM C2 H2 SING N N 44 8NM C3 H3 SING N N 45 8NM C9 H9 SING N N 46 8NM N22 H22 SING N N 47 8NM C21 H11 SING N N 48 8NM C21 H12 SING N N 49 8NM C21 H13 SING N N 50 8NM N24 H14 SING N N 51 # 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 8NM SMILES ACDLabs 12.01 "c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2)=O)Oc4ccccc4" 8NM InChI InChI 1.03 "InChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3" 8NM InChIKey InChI 1.03 JEALBKSAOZOBET-UHFFFAOYSA-N 8NM SMILES_CANONICAL CACTVS 3.385 "CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4" 8NM SMILES CACTVS 3.385 "CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4" 8NM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C" 8NM SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)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 8NM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide" 8NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NM "Create component" 2017-02-22 RCSB 8NM "Initial release" 2017-06-21 RCSB #