data_F1V # _chem_comp.id F1V _chem_comp.name "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-23 _chem_comp.pdbx_modified_date 2018-03-29 _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 274.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1V _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 6CHM _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 F1V C1 C1 C 0 1 Y N N 12.143 162.668 35.876 3.537 -1.254 -0.114 C1 F1V 1 F1V C2 C2 C 0 1 Y N N 13.151 161.700 35.826 4.561 -0.446 0.375 C2 F1V 2 F1V C3 C3 C 0 1 Y N N 12.926 160.499 35.173 4.364 0.905 0.552 C3 F1V 3 F1V O1 O1 O 0 1 N N N 7.871 164.547 32.933 -3.288 -0.294 1.648 O1 F1V 4 F1V C11 C4 C 0 1 N N N 11.118 164.287 31.266 -5.759 -1.081 1.086 C11 F1V 5 F1V C12 C5 C 0 1 N N N 9.237 165.657 30.375 -4.720 -1.703 -1.099 C12 F1V 6 F1V C13 C6 C 0 1 N N N 10.188 166.183 32.601 -5.546 0.626 -0.726 C13 F1V 7 F1V C14 C7 C 0 1 Y N N 10.666 161.257 34.618 2.099 0.664 -0.256 C14 F1V 8 F1V C15 C8 C 0 1 Y N N 10.912 162.467 35.264 2.310 -0.706 -0.432 C15 F1V 9 F1V C9 C9 C 0 1 N N N 8.782 164.120 32.235 -3.529 -0.190 0.464 C9 F1V 10 F1V C10 C10 C 0 1 N N N 9.834 165.050 31.633 -4.883 -0.586 -0.067 C10 F1V 11 F1V N1 N1 N 0 1 N N N 8.898 162.828 31.905 -2.586 0.279 -0.377 N1 F1V 12 F1V C8 C11 C 0 1 N N N 7.942 161.814 32.331 -1.270 0.664 0.140 C8 F1V 13 F1V C7 C12 C 0 1 N N N 8.193 161.365 33.757 -0.395 1.159 -1.014 C7 F1V 14 F1V C6 C13 C 0 1 Y N N 9.526 160.701 33.941 0.959 1.554 -0.483 C6 F1V 15 F1V O O2 O 0 1 N N N 12.205 163.874 36.523 3.748 -2.586 -0.284 O F1V 16 F1V C C14 C 0 1 N N N 13.387 164.191 37.231 5.041 -3.087 0.059 C F1V 17 F1V C4 C15 C 0 1 Y N N 11.686 160.286 34.576 3.134 1.475 0.243 C4 F1V 18 F1V N N2 N 0 1 Y N N 11.196 159.203 33.888 2.644 2.763 0.309 N F1V 19 F1V C5 C16 C 0 1 Y N N 9.902 159.462 33.519 1.347 2.789 -0.127 C5 F1V 20 F1V H1 H1 H 0 1 N N N 14.105 161.889 36.296 5.518 -0.884 0.617 H1 F1V 21 F1V H2 H2 H 0 1 N N N 13.696 159.743 35.128 5.165 1.522 0.932 H2 F1V 22 F1V H3 H3 H 0 1 N N N 11.555 163.845 32.174 -5.286 -1.943 1.556 H3 F1V 23 F1V H4 H4 H 0 1 N N N 10.877 163.488 30.549 -5.875 -0.285 1.822 H4 F1V 24 F1V H5 H5 H 0 1 N N N 11.840 164.982 30.813 -6.738 -1.367 0.702 H5 F1V 25 F1V H6 H6 H 0 1 N N N 8.318 166.204 30.632 -5.699 -1.989 -1.483 H6 F1V 26 F1V H7 H7 H 0 1 N N N 9.962 166.350 29.923 -4.096 -1.350 -1.921 H7 F1V 27 F1V H8 H8 H 0 1 N N N 8.999 164.856 29.659 -4.248 -2.566 -0.629 H8 F1V 28 F1V H9 H9 H 0 1 N N N 10.622 165.760 33.519 -5.662 1.421 0.009 H9 F1V 29 F1V H10 H10 H 0 1 N N N 10.918 166.856 32.127 -4.922 0.978 -1.548 H10 F1V 30 F1V H11 H11 H 0 1 N N N 9.278 166.748 32.853 -6.525 0.340 -1.110 H11 F1V 31 F1V H12 H12 H 0 1 N N N 10.156 163.238 35.289 1.518 -1.332 -0.815 H12 F1V 32 F1V H13 H13 H 0 1 N N N 9.675 162.546 31.342 -2.779 0.362 -1.324 H13 F1V 33 F1V H14 H14 H 0 1 N N N 6.927 162.232 32.263 -1.387 1.459 0.875 H14 F1V 34 F1V H15 H15 H 0 1 N N N 8.026 160.943 31.664 -0.798 -0.199 0.609 H15 F1V 35 F1V H16 H16 H 0 1 N N N 8.147 162.246 34.414 -0.279 0.363 -1.749 H16 F1V 36 F1V H17 H17 H 0 1 N N N 7.405 160.653 34.043 -0.867 2.021 -1.484 H17 F1V 37 F1V H18 H18 H 0 1 N N N 13.283 165.184 37.692 5.239 -2.891 1.113 H18 F1V 38 F1V H19 H19 H 0 1 N N N 13.558 163.439 38.015 5.075 -4.161 -0.123 H19 F1V 39 F1V H20 H20 H 0 1 N N N 14.240 164.197 36.536 5.796 -2.591 -0.551 H20 F1V 40 F1V H21 H21 H 0 1 N N N 11.701 158.363 33.689 3.143 3.534 0.618 H21 F1V 41 F1V H22 H22 H 0 1 N N N 9.269 158.780 32.971 0.728 3.672 -0.178 H22 F1V 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 F1V C12 C10 SING N N 1 F1V C11 C10 SING N N 2 F1V C10 C9 SING N N 3 F1V C10 C13 SING N N 4 F1V N1 C9 SING N N 5 F1V N1 C8 SING N N 6 F1V C9 O1 DOUB N N 7 F1V C8 C7 SING N N 8 F1V C5 N SING Y N 9 F1V C5 C6 DOUB Y N 10 F1V C7 C6 SING N N 11 F1V N C4 SING Y N 12 F1V C6 C14 SING Y N 13 F1V C4 C14 DOUB Y N 14 F1V C4 C3 SING Y N 15 F1V C14 C15 SING Y N 16 F1V C3 C2 DOUB Y N 17 F1V C15 C1 DOUB Y N 18 F1V C2 C1 SING Y N 19 F1V C1 O SING N N 20 F1V O C SING N N 21 F1V C2 H1 SING N N 22 F1V C3 H2 SING N N 23 F1V C11 H3 SING N N 24 F1V C11 H4 SING N N 25 F1V C11 H5 SING N N 26 F1V C12 H6 SING N N 27 F1V C12 H7 SING N N 28 F1V C12 H8 SING N N 29 F1V C13 H9 SING N N 30 F1V C13 H10 SING N N 31 F1V C13 H11 SING N N 32 F1V C15 H12 SING N N 33 F1V N1 H13 SING N N 34 F1V C8 H14 SING N N 35 F1V C8 H15 SING N N 36 F1V C7 H16 SING N N 37 F1V C7 H17 SING N N 38 F1V C H18 SING N N 39 F1V C H19 SING N N 40 F1V C H20 SING N N 41 F1V N H21 SING N N 42 F1V C5 H22 SING N N 43 # 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 F1V SMILES ACDLabs 12.01 "c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2" F1V InChI InChI 1.03 "InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)" F1V InChIKey InChI 1.03 CUMVZJLZCUYFCZ-UHFFFAOYSA-N F1V SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1" F1V SMILES CACTVS 3.385 "COc1ccc2[nH]cc(CCNC(=O)C(C)(C)C)c2c1" F1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(=O)NCCc1c[nH]c2c1cc(cc2)OC" F1V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(=O)NCCc1c[nH]c2c1cc(cc2)OC" # 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 F1V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide" F1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-2,2-dimethyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1V "Create component" 2018-02-23 RCSB F1V "Initial release" 2018-04-04 RCSB #