data_ROV # _chem_comp.id ROV _chem_comp.name nevanimibe _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 421.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROV _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 6VUM _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 ROV C10 C1 C 0 1 N N N 161.520 151.462 149.773 -2.681 -2.970 -0.174 C10 ROV 1 ROV C11 C2 C 0 1 N N N 162.263 150.353 149.046 -2.566 -3.673 1.180 C11 ROV 2 ROV C12 C3 C 0 1 N N N 161.783 151.397 151.311 -3.159 -3.970 -1.228 C12 ROV 3 ROV C14 C4 C 0 1 N N N 159.016 151.916 147.371 -1.196 0.539 0.333 C14 ROV 4 ROV C01 C5 C 0 1 N N N 159.844 155.819 145.839 -3.693 2.287 -1.810 C01 ROV 5 ROV C02 C6 C 0 1 N N N 160.974 154.740 145.780 -3.704 1.939 -0.320 C02 ROV 6 ROV C03 C7 C 0 1 N N N 162.100 155.136 144.758 -4.662 2.878 0.416 C03 ROV 7 ROV C04 C8 C 0 1 Y N N 161.520 154.409 147.175 -4.161 0.514 -0.140 C04 ROV 8 ROV C05 C9 C 0 1 Y N N 161.277 153.172 147.796 -3.246 -0.526 -0.236 C05 ROV 9 ROV C06 C10 C 0 1 Y N N 161.808 152.880 149.113 -3.670 -1.838 -0.070 C06 ROV 10 ROV C07 C11 C 0 1 Y N N 162.563 153.848 149.769 -5.000 -2.104 0.190 C07 ROV 11 ROV C08 C12 C 0 1 Y N N 162.803 155.090 149.156 -5.909 -1.066 0.285 C08 ROV 12 ROV C09 C13 C 0 1 Y N N 162.275 155.364 147.855 -5.488 0.241 0.125 C09 ROV 13 ROV N13 N1 N 0 1 N N N 160.476 152.135 147.089 -1.899 -0.254 -0.501 N13 ROV 14 ROV O15 O1 O 0 1 N N N 158.458 152.584 148.201 -1.708 0.953 1.355 O15 ROV 15 ROV N16 N2 N 0 1 N N N 158.270 150.846 146.612 0.075 0.872 0.033 N16 ROV 16 ROV C17 C14 C 0 1 N N N 156.834 150.558 146.839 0.839 1.734 0.939 C17 ROV 17 ROV C18 C15 C 0 1 N N N 155.891 151.247 145.802 2.205 2.041 0.320 C18 ROV 18 ROV C19 C16 C 0 1 N N N 155.441 152.765 146.382 2.963 3.057 1.192 C19 ROV 19 ROV C20 C17 C 0 1 N N N 154.292 153.106 145.716 3.214 4.296 0.308 C20 ROV 20 ROV C21 C18 C 0 1 N N N 153.665 151.709 145.209 2.112 4.217 -0.778 C21 ROV 21 ROV C22 C19 C 0 1 N N N 154.665 150.609 145.802 2.022 2.698 -1.064 C22 ROV 22 ROV C23 C20 C 0 1 Y N N 156.551 151.247 144.380 3.008 0.773 0.188 C23 ROV 23 ROV C24 C21 C 0 1 Y N N 156.853 152.430 143.669 4.244 0.800 -0.432 C24 ROV 24 ROV C25 C22 C 0 1 Y N N 157.453 152.373 142.394 4.983 -0.360 -0.554 C25 ROV 25 ROV C26 C23 C 0 1 Y N N 157.764 151.154 141.819 4.483 -1.556 -0.054 C26 ROV 26 ROV C27 C24 C 0 1 Y N N 157.477 149.974 142.506 3.241 -1.580 0.568 C27 ROV 27 ROV C28 C25 C 0 1 Y N N 156.877 150.029 143.787 2.510 -0.415 0.692 C28 ROV 28 ROV N29 N3 N 0 1 N N N 158.379 151.119 140.500 5.228 -2.731 -0.177 N29 ROV 29 ROV C30 C26 C 0 1 N N N 159.791 150.833 140.373 6.585 -2.684 -0.725 C30 ROV 30 ROV C31 C27 C 0 1 N N N 157.543 151.383 139.330 4.651 -4.011 0.243 C31 ROV 31 ROV H1 H1 H 0 1 N N N 160.446 151.272 149.633 -1.707 -2.576 -0.463 H1 ROV 32 ROV H2 H2 H 0 1 N N N 162.043 149.388 149.526 -1.850 -4.491 1.105 H2 ROV 33 ROV H3 H3 H 0 1 N N N 161.939 150.322 147.995 -2.225 -2.960 1.932 H3 ROV 34 ROV H4 H4 H 0 1 N N N 163.345 150.546 149.090 -3.540 -4.067 1.469 H4 ROV 35 ROV H5 H5 H 0 1 N N N 161.235 152.209 151.812 -4.133 -4.365 -0.940 H5 ROV 36 ROV H6 H6 H 0 1 N N N 161.439 150.428 151.701 -3.241 -3.470 -2.193 H6 ROV 37 ROV H7 H7 H 0 1 N N N 162.860 151.509 151.504 -2.444 -4.789 -1.304 H7 ROV 38 ROV H8 H8 H 0 1 N N N 159.076 155.508 146.563 -4.698 2.173 -2.217 H8 ROV 39 ROV H9 H9 H 0 1 N N N 160.273 156.782 146.151 -3.363 3.318 -1.939 H9 ROV 40 ROV H10 H10 H 0 1 N N N 159.387 155.926 144.844 -3.011 1.618 -2.334 H10 ROV 41 ROV H11 H11 H 0 1 N N N 160.510 153.821 145.392 -2.700 2.052 0.087 H11 ROV 42 ROV H12 H12 H 0 1 N N N 162.875 154.355 144.744 -5.667 2.764 0.009 H12 ROV 43 ROV H13 H13 H 0 1 N N N 161.664 155.237 143.753 -4.670 2.629 1.478 H13 ROV 44 ROV H14 H14 H 0 1 N N N 162.550 156.093 145.061 -4.332 3.908 0.287 H14 ROV 45 ROV H15 H15 H 0 1 N N N 162.965 153.645 150.751 -5.331 -3.124 0.319 H15 ROV 46 ROV H16 H16 H 0 1 N N N 163.388 155.839 149.669 -6.949 -1.277 0.488 H16 ROV 47 ROV H17 H17 H 0 1 N N N 162.463 156.322 147.394 -6.200 1.050 0.204 H17 ROV 48 ROV H18 H18 H 0 1 N N N 160.925 151.564 146.402 -1.471 -0.635 -1.283 H18 ROV 49 ROV H19 H19 H 0 1 N N N 158.765 150.310 145.928 0.484 0.542 -0.782 H19 ROV 50 ROV H20 H20 H 0 1 N N N 156.563 150.911 147.845 0.296 2.665 1.099 H20 ROV 51 ROV H21 H21 H 0 1 N N N 156.683 149.470 146.779 0.979 1.225 1.892 H21 ROV 52 ROV H22 H22 H 0 1 N N N 156.233 153.501 146.177 2.358 3.331 2.056 H22 ROV 53 ROV H23 H23 H 0 1 N N N 155.254 152.719 147.465 3.911 2.632 1.520 H23 ROV 54 ROV H24 H24 H 0 1 N N N 154.521 153.759 144.861 3.109 5.209 0.893 H24 ROV 55 ROV H25 H25 H 0 1 N N N 153.593 153.620 146.392 4.204 4.246 -0.145 H25 ROV 56 ROV H26 H26 H 0 1 N N N 152.648 151.569 145.604 1.164 4.595 -0.394 H26 ROV 57 ROV H27 H27 H 0 1 N N N 153.641 151.666 144.110 2.413 4.762 -1.673 H27 ROV 58 ROV H28 H28 H 0 1 N N N 154.372 150.322 146.823 2.818 2.389 -1.741 H28 ROV 59 ROV H29 H29 H 0 1 N N N 154.688 149.714 145.162 1.047 2.445 -1.480 H29 ROV 60 ROV H30 H30 H 0 1 N N N 156.622 153.390 144.107 4.632 1.730 -0.821 H30 ROV 61 ROV H31 H31 H 0 1 N N N 157.671 153.288 141.863 5.948 -0.338 -1.039 H31 ROV 62 ROV H32 H32 H 0 1 N N N 157.713 149.019 142.061 2.850 -2.508 0.958 H32 ROV 63 ROV H33 H33 H 0 1 N N N 156.668 149.110 144.314 1.545 -0.433 1.176 H33 ROV 64 ROV H34 H34 H 0 1 N N N 160.223 150.667 141.371 7.299 -2.533 0.084 H34 ROV 65 ROV H35 H35 H 0 1 N N N 159.928 149.931 139.759 6.805 -3.624 -1.232 H35 ROV 66 ROV H36 H36 H 0 1 N N N 160.296 151.684 139.892 6.662 -1.862 -1.436 H36 ROV 67 ROV H37 H37 H 0 1 N N N 156.509 151.575 139.653 3.611 -3.863 0.534 H37 ROV 68 ROV H38 H38 H 0 1 N N N 157.929 152.263 138.795 4.700 -4.720 -0.583 H38 ROV 69 ROV H39 H39 H 0 1 N N N 157.562 150.510 138.661 5.213 -4.402 1.091 H39 ROV 70 # # 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 ROV C31 N29 SING N N 1 ROV C30 N29 SING N N 2 ROV N29 C26 SING N N 3 ROV C26 C25 DOUB Y N 4 ROV C26 C27 SING Y N 5 ROV C25 C24 SING Y N 6 ROV C27 C28 DOUB Y N 7 ROV C24 C23 DOUB Y N 8 ROV C28 C23 SING Y N 9 ROV C23 C18 SING N N 10 ROV C03 C02 SING N N 11 ROV C21 C20 SING N N 12 ROV C21 C22 SING N N 13 ROV C20 C19 SING N N 14 ROV C02 C01 SING N N 15 ROV C02 C04 SING N N 16 ROV C22 C18 SING N N 17 ROV C18 C19 SING N N 18 ROV C18 C17 SING N N 19 ROV N16 C17 SING N N 20 ROV N16 C14 SING N N 21 ROV N13 C14 SING N N 22 ROV N13 C05 SING N N 23 ROV C04 C05 DOUB Y N 24 ROV C04 C09 SING Y N 25 ROV C14 O15 DOUB N N 26 ROV C05 C06 SING Y N 27 ROV C09 C08 DOUB Y N 28 ROV C11 C10 SING N N 29 ROV C06 C07 DOUB Y N 30 ROV C06 C10 SING N N 31 ROV C08 C07 SING Y N 32 ROV C10 C12 SING N N 33 ROV C10 H1 SING N N 34 ROV C11 H2 SING N N 35 ROV C11 H3 SING N N 36 ROV C11 H4 SING N N 37 ROV C12 H5 SING N N 38 ROV C12 H6 SING N N 39 ROV C12 H7 SING N N 40 ROV C01 H8 SING N N 41 ROV C01 H9 SING N N 42 ROV C01 H10 SING N N 43 ROV C02 H11 SING N N 44 ROV C03 H12 SING N N 45 ROV C03 H13 SING N N 46 ROV C03 H14 SING N N 47 ROV C07 H15 SING N N 48 ROV C08 H16 SING N N 49 ROV C09 H17 SING N N 50 ROV N13 H18 SING N N 51 ROV N16 H19 SING N N 52 ROV C17 H20 SING N N 53 ROV C17 H21 SING N N 54 ROV C19 H22 SING N N 55 ROV C19 H23 SING N N 56 ROV C20 H24 SING N N 57 ROV C20 H25 SING N N 58 ROV C21 H26 SING N N 59 ROV C21 H27 SING N N 60 ROV C22 H28 SING N N 61 ROV C22 H29 SING N N 62 ROV C24 H30 SING N N 63 ROV C25 H31 SING N N 64 ROV C27 H32 SING N N 65 ROV C28 H33 SING N N 66 ROV C30 H34 SING N N 67 ROV C30 H35 SING N N 68 ROV C30 H36 SING N N 69 ROV C31 H37 SING N N 70 ROV C31 H38 SING N N 71 ROV C31 H39 SING N N 72 # # 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 ROV SMILES ACDLabs 12.01 "C(C)(C)c1c(c(C(C)C)ccc1)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C" ROV InChI InChI 1.03 "InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)" ROV InChIKey InChI 1.03 PKKNCEXEVUFFFI-UHFFFAOYSA-N ROV SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C" ROV SMILES CACTVS 3.385 "CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C" ROV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C" ROV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)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 ROV "SYSTEMATIC NAME" ACDLabs 12.01 "N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea" ROV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROV "Create component" 2020-02-18 RCSB ROV "Modify descriptor" 2020-02-18 RCSB ROV "Initial release" 2020-05-13 RCSB ROV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ROV _pdbx_chem_comp_synonyms.name "N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##