data_RL7 # _chem_comp.id RL7 _chem_comp.name "N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 F4 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-14 _chem_comp.pdbx_modified_date 2020-04-17 _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 340.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RL7 _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 6VTN _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 RL7 C12 C1 C 0 1 N N N 89.378 -31.269 15.765 -0.464 -2.268 0.931 C12 RL7 1 RL7 C16 C2 C 0 1 Y N N 87.193 -28.250 15.846 2.711 -0.537 0.162 C16 RL7 2 RL7 C17 C3 C 0 1 N N N 86.013 -27.373 16.301 3.833 0.375 0.411 C17 RL7 3 RL7 O22 O1 O 0 1 N N N 85.394 -27.618 17.287 3.884 1.008 1.449 O22 RL7 4 RL7 C23 C4 C 0 1 Y N N 87.532 -29.514 16.323 1.651 -0.775 1.010 C23 RL7 5 RL7 C02 C5 C 0 1 Y N N 91.161 -32.428 17.081 -2.245 -1.417 -0.612 C02 RL7 6 RL7 C03 C6 C 0 1 Y N N 90.439 -31.254 16.881 -1.601 -1.332 0.611 C03 RL7 7 RL7 C04 C7 C 0 1 Y N N 90.681 -30.127 17.667 -2.001 -0.388 1.538 C04 RL7 8 RL7 C05 C8 C 0 1 Y N N 91.660 -30.186 18.660 -3.044 0.470 1.245 C05 RL7 9 RL7 C06 C9 C 0 1 Y N N 92.384 -31.365 18.861 -3.688 0.386 0.024 C06 RL7 10 RL7 C07 C10 C 0 1 N N N 93.462 -31.441 19.952 -4.825 1.323 -0.293 C07 RL7 11 RL7 C11 C11 C 0 1 Y N N 92.135 -32.486 18.073 -3.289 -0.556 -0.904 C11 RL7 12 RL7 C13 C12 C 0 1 Y N N 88.630 -29.929 15.603 0.820 -1.706 0.378 C13 RL7 13 RL7 C14 C13 C 0 1 Y N N 88.928 -28.945 14.673 1.376 -2.014 -0.818 C14 RL7 14 RL7 C19 C14 C 0 1 N N N 84.517 -25.394 15.798 5.927 1.422 -0.262 C19 RL7 15 RL7 C20 C15 C 0 1 N N N 83.154 -26.108 15.743 6.660 1.990 -1.479 C20 RL7 16 RL7 C21 C16 C 0 1 N N N 83.546 -25.119 14.645 7.332 0.926 -0.609 C21 RL7 17 RL7 C24 C17 C 0 1 N N N 86.836 -30.287 17.465 1.428 -0.150 2.363 C24 RL7 18 RL7 F01 F1 F 0 1 N N N 90.906 -33.521 16.295 -1.850 -2.335 -1.521 F01 RL7 19 RL7 F08 F2 F 0 1 N N N 94.152 -30.260 19.992 -4.322 2.477 -0.903 F08 RL7 20 RL7 F09 F3 F 0 1 N N N 94.322 -32.467 19.663 -5.722 0.690 -1.161 F09 RL7 21 RL7 F10 F4 F 0 1 N N N 92.860 -31.671 21.159 -5.487 1.670 0.889 F10 RL7 22 RL7 N15 N1 N 0 1 Y N N 88.038 -27.947 14.840 2.523 -1.307 -0.964 N15 RL7 23 RL7 N18 N2 N 0 1 N N N 85.657 -26.239 15.448 4.807 0.512 -0.510 N18 RL7 24 RL7 H122 H1 H 0 0 N N N 88.641 -32.052 15.997 -0.377 -2.378 2.012 H122 RL7 25 RL7 H121 H2 H 0 0 N N N 89.878 -31.505 14.814 -0.658 -3.242 0.481 H121 RL7 26 RL7 H041 H3 H 0 0 N N N 90.117 -29.219 17.509 -1.499 -0.322 2.492 H041 RL7 27 RL7 H051 H4 H 0 0 N N N 91.859 -29.320 19.274 -3.356 1.207 1.970 H051 RL7 28 RL7 H111 H5 H 0 0 N N N 92.695 -33.396 18.231 -3.793 -0.622 -1.857 H111 RL7 29 RL7 H141 H6 H 0 0 N N N 89.727 -28.973 13.947 0.968 -2.706 -1.541 H141 RL7 30 RL7 H191 H7 H 0 0 N N N 84.647 -24.606 16.554 5.823 2.069 0.610 H191 RL7 31 RL7 H202 H8 H 0 0 N N N 82.366 -25.846 16.464 6.309 1.686 -2.465 H202 RL7 32 RL7 H201 H9 H 0 0 N N N 83.105 -27.184 15.522 7.037 3.010 -1.409 H201 RL7 33 RL7 H211 H10 H 0 0 N N N 83.777 -25.485 13.634 8.153 1.246 0.034 H211 RL7 34 RL7 H212 H11 H 0 0 N N N 83.038 -24.146 14.576 7.423 -0.078 -1.023 H212 RL7 35 RL7 H241 H12 H 0 0 N N N 87.306 -30.026 18.425 0.850 0.767 2.249 H241 RL7 36 RL7 H243 H13 H 0 0 N N N 85.770 -30.017 17.494 0.883 -0.846 3.000 H243 RL7 37 RL7 H242 H14 H 0 0 N N N 86.936 -31.368 17.290 2.391 0.082 2.819 H242 RL7 38 RL7 H151 H15 H 0 0 N N N 88.009 -27.107 14.298 3.115 -1.341 -1.732 H151 RL7 39 RL7 H181 H16 H 0 0 N N N 86.193 -26.042 14.627 4.767 0.007 -1.338 H181 RL7 40 # # 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 RL7 C21 C20 SING N N 1 RL7 C21 C19 SING N N 2 RL7 C14 N15 SING Y N 3 RL7 C14 C13 DOUB Y N 4 RL7 N15 C16 SING Y N 5 RL7 N18 C19 SING N N 6 RL7 N18 C17 SING N N 7 RL7 C13 C12 SING N N 8 RL7 C13 C23 SING Y N 9 RL7 C20 C19 SING N N 10 RL7 C12 C03 SING N N 11 RL7 C16 C17 SING N N 12 RL7 C16 C23 DOUB Y N 13 RL7 F01 C02 SING N N 14 RL7 C17 O22 DOUB N N 15 RL7 C23 C24 SING N N 16 RL7 C03 C02 DOUB Y N 17 RL7 C03 C04 SING Y N 18 RL7 C02 C11 SING Y N 19 RL7 C04 C05 DOUB Y N 20 RL7 C11 C06 DOUB Y N 21 RL7 C05 C06 SING Y N 22 RL7 C06 C07 SING N N 23 RL7 F09 C07 SING N N 24 RL7 C07 F08 SING N N 25 RL7 C07 F10 SING N N 26 RL7 C12 H122 SING N N 27 RL7 C12 H121 SING N N 28 RL7 C04 H041 SING N N 29 RL7 C05 H051 SING N N 30 RL7 C11 H111 SING N N 31 RL7 C14 H141 SING N N 32 RL7 C19 H191 SING N N 33 RL7 C20 H202 SING N N 34 RL7 C20 H201 SING N N 35 RL7 C21 H211 SING N N 36 RL7 C21 H212 SING N N 37 RL7 C24 H241 SING N N 38 RL7 C24 H243 SING N N 39 RL7 C24 H242 SING N N 40 RL7 N15 H151 SING N N 41 RL7 N18 H181 SING N N 42 # # 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 RL7 SMILES ACDLabs 12.01 "C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O)NC2CC2)nc3)C" RL7 InChI InChI 1.03 "InChI=1S/C17H16F4N2O/c1-9-11(8-22-15(9)16(24)23-13-4-5-13)6-10-2-3-12(7-14(10)18)17(19,20)21/h2-3,7-8,13,22H,4-6H2,1H3,(H,23,24)" RL7 InChIKey InChI 1.03 HLDSAPKKTAWHGH-UHFFFAOYSA-N RL7 SMILES_CANONICAL CACTVS 3.385 "Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3" RL7 SMILES CACTVS 3.385 "Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3" RL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F" RL7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F" # # 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 RL7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide" RL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-4-[[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1~{H}-pyrrole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RL7 "Create component" 2020-02-14 RCSB RL7 "Initial release" 2020-04-22 RCSB ##