data_CWC # _chem_comp.id CWC _chem_comp.name "4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _chem_comp.pdbx_modified_date 2015-05-29 _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 322.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWC _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 5AIS _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 CWC C1 C1 C 0 1 N N N -11.796 38.796 -31.071 5.887 -2.596 -0.231 C1 CWC 1 CWC N2 N2 N 0 1 N N N -11.688 38.687 -32.515 6.356 -1.464 0.580 N2 CWC 2 CWC C3 C3 C 0 1 N N N -12.799 39.440 -33.074 7.824 -1.418 0.620 C3 CWC 3 CWC C4 C4 C 0 1 N N N -11.886 37.284 -32.843 5.803 -0.197 0.084 C4 CWC 4 CWC C5 C5 C 0 1 N N N -11.153 36.970 -34.125 4.286 -0.188 0.288 C5 CWC 5 CWC C6 C6 C 0 1 N N N -9.794 36.382 -33.833 3.710 1.132 -0.228 C6 CWC 6 CWC C7 C7 C 0 1 N N N -9.166 36.003 -35.136 2.216 1.141 -0.026 C7 CWC 7 CWC O8 O8 O 0 1 N N N -9.174 36.745 -36.108 1.667 0.185 0.480 O8 CWC 8 CWC N9 N9 N 0 1 N N N -8.615 34.743 -35.067 1.491 2.210 -0.409 N9 CWC 9 CWC C10 C10 C 0 1 Y N N -7.642 34.278 -35.964 0.094 2.175 -0.325 C10 CWC 10 CWC C11 C11 C 0 1 Y N N -6.704 33.370 -35.529 -0.593 0.983 -0.519 C11 CWC 11 CWC C12 C12 C 0 1 Y N N -5.752 32.910 -36.413 -1.987 1.000 -0.423 C12 CWC 12 CWC C13 C13 C 0 1 Y N N -5.800 33.399 -37.701 -2.630 2.204 -0.139 C13 CWC 13 CWC N14 N14 N 0 1 Y N N -6.694 34.277 -38.165 -1.938 3.311 0.038 N14 CWC 14 CWC C15 C15 C 0 1 Y N N -7.599 34.693 -37.276 -0.623 3.331 -0.040 C15 CWC 15 CWC C16 C16 C 0 1 Y N N -4.754 31.956 -35.992 -2.770 -0.243 -0.621 C16 CWC 16 CWC C17 C17 C 0 1 Y N N -4.018 32.125 -34.840 -2.547 -1.041 -1.736 C17 CWC 17 CWC C18 C18 C 0 1 Y N N -3.076 31.213 -34.425 -3.280 -2.202 -1.919 C18 CWC 18 CWC C19 C19 C 0 1 Y N N -2.806 30.067 -35.133 -4.238 -2.585 -1.005 C19 CWC 19 CWC C20 C20 C 0 1 Y N N -3.542 29.909 -36.283 -4.482 -1.805 0.120 C20 CWC 20 CWC C21 C21 C 0 1 Y N N -4.498 30.808 -36.726 -3.741 -0.627 0.320 C21 CWC 21 CWC C22 C22 C 0 1 Y N N -5.023 30.277 -37.933 -4.225 -0.051 1.574 C22 CWC 22 CWC C23 C23 C 0 1 Y N N -4.388 29.086 -38.197 -5.178 -0.873 2.043 C23 CWC 23 CWC N24 N24 N 0 1 Y N N -3.499 28.883 -37.184 -5.351 -1.923 1.183 N24 CWC 24 CWC H11C H11C H 0 0 N N N -10.973 38.240 -30.598 6.255 -3.528 0.199 H11C CWC 25 CWC H12C H12C H 0 0 N N N -11.739 39.855 -30.778 4.798 -2.607 -0.244 H12C CWC 26 CWC H13C H13C H 0 0 N N N -12.758 38.376 -30.743 6.262 -2.493 -1.250 H13C CWC 27 CWC H31C H31C H 0 0 N N N -12.762 39.388 -34.172 8.209 -1.236 -0.383 H31C CWC 28 CWC H32C H32C H 0 0 N N N -13.748 39.012 -32.719 8.144 -0.614 1.283 H32C CWC 29 CWC H33C H33C H 0 0 N N N -12.728 40.490 -32.754 8.207 -2.368 0.990 H33C CWC 30 CWC H41C H41C H 0 0 N N N -11.492 36.656 -32.030 6.248 0.633 0.632 H41C CWC 31 CWC H42C H42C H 0 0 N N N -12.960 37.084 -32.974 6.027 -0.093 -0.978 H42C CWC 32 CWC H51C H51C H 0 0 N N N -11.741 36.247 -34.709 3.841 -1.018 -0.260 H51C CWC 33 CWC H52C H52C H 0 0 N N N -11.028 37.896 -34.706 4.062 -0.292 1.350 H52C CWC 34 CWC H61C H61C H 0 0 N N N -9.168 37.126 -33.319 4.155 1.962 0.320 H61C CWC 35 CWC H62C H62C H 0 0 N N N -9.901 35.491 -33.197 3.934 1.236 -1.289 H62C CWC 36 CWC H9 H9 H 0 1 N N N -8.924 34.129 -34.341 1.937 3.004 -0.743 H9 CWC 37 CWC H11 H11 H 0 1 N N N -6.714 33.022 -34.507 -0.064 0.067 -0.738 H11 CWC 38 CWC H15 H15 H 0 1 N N N -8.345 35.400 -37.607 -0.094 4.260 0.116 H15 CWC 39 CWC H13 H13 H 0 1 N N N -5.052 33.042 -38.393 -3.707 2.229 -0.063 H13 CWC 40 CWC H17 H17 H 0 1 N N N -4.187 33.007 -34.240 -1.800 -0.756 -2.462 H17 CWC 41 CWC H18 H18 H 0 1 N N N -2.531 31.404 -33.513 -3.098 -2.815 -2.790 H18 CWC 42 CWC H19 H19 H 0 1 N N N -2.071 29.345 -34.810 -4.801 -3.493 -1.163 H19 CWC 43 CWC H24 H24 H 0 1 N N N -2.896 28.089 -37.110 -5.984 -2.647 1.307 H24 CWC 44 CWC H22 H22 H 0 1 N N N -5.791 30.731 -38.541 -3.880 0.862 2.037 H22 CWC 45 CWC H23 H23 H 0 1 N N N -4.560 28.437 -39.043 -5.732 -0.723 2.958 H23 CWC 46 # 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 CWC C1 N2 SING N N 1 CWC N2 C3 SING N N 2 CWC N2 C4 SING N N 3 CWC C4 C5 SING N N 4 CWC C5 C6 SING N N 5 CWC C6 C7 SING N N 6 CWC C7 O8 DOUB N N 7 CWC C7 N9 SING N N 8 CWC N9 C10 SING N N 9 CWC C10 C11 DOUB Y N 10 CWC C10 C15 SING Y N 11 CWC C11 C12 SING Y N 12 CWC C12 C13 DOUB Y N 13 CWC C12 C16 SING N N 14 CWC C13 N14 SING Y N 15 CWC N14 C15 DOUB Y N 16 CWC C16 C17 SING Y N 17 CWC C16 C21 DOUB Y N 18 CWC C17 C18 DOUB Y N 19 CWC C18 C19 SING Y N 20 CWC C19 C20 DOUB Y N 21 CWC C20 C21 SING Y N 22 CWC C20 N24 SING Y N 23 CWC C21 C22 SING Y N 24 CWC C22 C23 DOUB Y N 25 CWC C23 N24 SING Y N 26 CWC C1 H11C SING N N 27 CWC C1 H12C SING N N 28 CWC C1 H13C SING N N 29 CWC C3 H31C SING N N 30 CWC C3 H32C SING N N 31 CWC C3 H33C SING N N 32 CWC C4 H41C SING N N 33 CWC C4 H42C SING N N 34 CWC C5 H51C SING N N 35 CWC C5 H52C SING N N 36 CWC C6 H61C SING N N 37 CWC C6 H62C SING N N 38 CWC N9 H9 SING N N 39 CWC C11 H11 SING N N 40 CWC C15 H15 SING N N 41 CWC C13 H13 SING N N 42 CWC C17 H17 SING N N 43 CWC C18 H18 SING N N 44 CWC C19 H19 SING N N 45 CWC N24 H24 SING N N 46 CWC C22 H22 SING N N 47 CWC C23 H23 SING N N 48 # 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 CWC SMILES ACDLabs 12.01 "O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C" CWC InChI InChI 1.03 "InChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)" CWC InChIKey InChI 1.03 QVBOWRMZONBBIK-UHFFFAOYSA-N CWC SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23" CWC SMILES CACTVS 3.385 "CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23" CWC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3" CWC SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3" # 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 CWC "SYSTEMATIC NAME" ACDLabs 12.01 "4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide" CWC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CWC "Create component" 2015-02-17 EBI CWC "Initial release" 2015-06-03 RCSB #