data_TV1 # _chem_comp.id TV1 _chem_comp.name "N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2020-05-01 _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 495.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TV1 _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 6WBW _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 TV1 C1 C1 C 0 1 Y N N 74.967 35.670 7.005 8.537 2.014 -0.031 C1 TV1 1 TV1 C2 C2 C 0 1 Y N N 74.819 37.047 7.018 8.772 0.748 0.502 C2 TV1 2 TV1 C3 C3 C 0 1 Y N N 74.726 34.993 5.821 7.268 2.441 -0.282 C3 TV1 3 TV1 C4 C4 C 0 1 Y N N 74.451 37.728 5.875 7.743 -0.099 0.780 C4 TV1 4 TV1 C5 C5 C 0 1 Y N N 74.104 34.990 3.503 4.859 2.003 -0.251 C5 TV1 5 TV1 C6 C6 C 0 1 Y N N 72.889 35.329 -0.080 1.856 2.707 0.051 C6 TV1 6 TV1 C7 C7 C 0 1 Y N N 74.351 35.679 4.680 6.182 1.594 -0.003 C7 TV1 7 TV1 C8 C8 C 0 1 Y N N 73.712 35.671 2.360 3.836 1.117 0.049 C8 TV1 8 TV1 C9 C9 C 0 1 Y N N 74.215 37.061 4.680 6.420 0.302 0.529 C9 TV1 9 TV1 C10 C10 C 0 1 Y N N 73.445 34.934 1.119 2.428 1.495 -0.192 C10 TV1 10 TV1 C11 C11 C 0 1 Y N N 73.587 37.052 2.459 4.152 -0.159 0.568 C11 TV1 11 TV1 C12 C12 C 0 1 Y N N 73.333 33.264 -0.354 0.307 1.433 -0.750 C12 TV1 12 TV1 C13 C13 C 0 1 N N N 75.845 31.434 -1.235 -0.633 -1.359 -0.607 C13 TV1 13 TV1 C14 C14 C 0 1 N N N 78.419 31.122 -0.562 -0.171 -3.711 0.265 C14 TV1 14 TV1 C15 C15 C 0 1 N N N 77.453 29.309 -0.990 0.789 -3.254 -1.553 C15 TV1 15 TV1 C16 C16 C 0 1 N N N 76.967 30.670 -0.511 -0.555 -2.828 -0.936 C16 TV1 16 TV1 C17 C17 C 0 1 N N N 64.915 29.037 1.633 -10.777 0.390 0.909 C17 TV1 17 TV1 C18 C18 C 0 1 N N N 79.767 29.172 -0.474 1.988 -4.772 -0.082 C18 TV1 18 TV1 C19 C19 C 0 1 N N N 72.960 39.138 1.538 3.524 -2.299 1.382 C19 TV1 19 TV1 C20 C20 C 0 1 N N N 65.288 28.575 0.230 -9.396 0.757 1.456 C20 TV1 20 TV1 C21 C21 C 0 1 N N N 69.974 30.385 -0.132 -4.524 1.040 0.378 C21 TV1 21 TV1 C22 C22 C 0 1 N N N 70.955 31.330 -0.804 -3.470 0.816 -0.707 C22 TV1 22 TV1 C23 C23 C 0 1 N N N 68.563 30.669 -0.605 -5.906 0.674 -0.169 C23 TV1 23 TV1 C24 C24 C 0 1 N N N 72.350 31.017 -0.308 -2.089 1.182 -0.161 C24 TV1 24 TV1 C25 C25 C 0 1 N N N 67.572 29.753 0.113 -6.960 0.898 0.917 C25 TV1 25 TV1 C26 C26 C 0 1 N N S 73.441 31.898 -0.905 -1.035 0.958 -1.247 C26 TV1 26 TV1 C27 C27 C 0 1 N N N 66.196 29.543 -0.570 -8.341 0.532 0.370 C27 TV1 27 TV1 N28 N1 N 0 1 Y N N 72.812 34.296 -0.977 0.567 2.631 -0.300 N28 TV1 28 TV1 N29 N2 N 0 1 Y N N 73.842 37.745 3.586 5.395 -0.517 0.791 N29 TV1 29 TV1 N30 N3 N 0 1 Y N N 73.725 33.615 0.913 1.435 0.692 -0.708 N30 TV1 30 TV1 N31 N4 N 0 1 N N N 78.767 29.889 -1.266 1.231 -3.516 -0.166 N31 TV1 31 TV1 N32 N5 N 0 1 N N N 74.691 31.291 -0.505 -0.959 -0.470 -1.566 N32 TV1 32 TV1 O33 O1 O 0 1 N N N 75.893 32.092 -2.264 -0.402 -0.977 0.521 O33 TV1 33 TV1 O34 O2 O 0 1 N N N 66.393 28.902 -1.845 -8.349 -0.841 -0.024 O34 TV1 34 TV1 O35 O3 O 0 1 N N N 65.530 30.776 -0.754 -8.639 1.354 -0.760 O35 TV1 35 TV1 O36 O4 O 0 1 N N N 73.185 37.747 1.318 3.149 -1.023 0.860 O36 TV1 36 TV1 H1 H1 H 0 1 N N N 75.263 35.137 7.896 9.371 2.667 -0.242 H1 TV1 37 TV1 H2 H2 H 0 1 N N N 74.993 37.594 7.933 9.787 0.434 0.696 H2 TV1 38 TV1 H3 H3 H 0 1 N N N 74.832 33.919 5.788 7.098 3.424 -0.695 H3 TV1 39 TV1 H4 H4 H 0 1 N N N 74.344 38.802 5.911 7.944 -1.077 1.192 H4 TV1 40 TV1 H5 H5 H 0 1 N N N 74.217 33.916 3.476 4.647 2.978 -0.662 H5 TV1 41 TV1 H6 H6 H 0 1 N N N 72.554 36.334 -0.287 2.354 3.573 0.460 H6 TV1 42 TV1 H7 H7 H 0 1 N N N 78.893 31.227 0.425 -0.400 -3.263 1.232 H7 TV1 43 TV1 H8 H8 H 0 1 N N N 78.586 32.038 -1.148 -0.518 -4.741 0.181 H8 TV1 44 TV1 H9 H9 H 0 1 N N N 76.930 28.932 -1.881 0.725 -4.150 -2.170 H9 TV1 45 TV1 H10 H10 H 0 1 N N N 77.458 28.532 -0.211 1.326 -2.440 -2.041 H10 TV1 46 TV1 H11 H11 H 0 1 N N N 76.679 30.574 0.546 -1.425 -3.187 -1.484 H11 TV1 47 TV1 H12 H12 H 0 1 N N N 64.273 28.282 2.110 -11.528 0.550 1.683 H12 TV1 48 TV1 H13 H13 H 0 1 N N N 65.829 29.171 2.230 -11.004 1.017 0.047 H13 TV1 49 TV1 H14 H14 H 0 1 N N N 64.374 29.993 1.572 -10.782 -0.657 0.609 H14 TV1 50 TV1 H15 H15 H 0 1 N N N 80.763 29.596 -0.670 2.867 -4.709 -0.723 H15 TV1 51 TV1 H16 H16 H 0 1 N N N 79.529 29.273 0.595 2.300 -4.940 0.948 H16 TV1 52 TV1 H17 H17 H 0 1 N N N 79.760 28.108 -0.752 1.357 -5.598 -0.410 H17 TV1 53 TV1 H18 H18 H 0 1 N N N 72.648 39.613 0.596 2.629 -2.891 1.572 H18 TV1 54 TV1 H19 H19 H 0 1 N N N 72.170 39.267 2.293 4.155 -2.816 0.659 H19 TV1 55 TV1 H20 H20 H 0 1 N N N 73.888 39.608 1.895 4.075 -2.163 2.313 H20 TV1 56 TV1 H21 H21 H 0 1 N N N 64.357 28.434 -0.339 -9.390 1.804 1.757 H21 TV1 57 TV1 H22 H22 H 0 1 N N N 65.813 27.612 0.318 -9.168 0.130 2.319 H22 TV1 58 TV1 H23 H23 H 0 1 N N N 70.239 29.347 -0.383 -4.297 0.413 1.240 H23 TV1 59 TV1 H24 H24 H 0 1 N N N 70.026 30.523 0.958 -4.519 2.088 0.679 H24 TV1 60 TV1 H25 H25 H 0 1 N N N 70.698 32.370 -0.553 -3.476 -0.232 -1.008 H25 TV1 61 TV1 H26 H26 H 0 1 N N N 70.911 31.194 -1.895 -3.697 1.443 -1.570 H26 TV1 62 TV1 H27 H27 H 0 1 N N N 68.311 31.718 -0.389 -6.133 1.301 -1.031 H27 TV1 63 TV1 H28 H28 H 0 1 N N N 68.501 30.493 -1.689 -5.911 -0.374 -0.469 H28 TV1 64 TV1 H29 H29 H 0 1 N N N 72.578 29.970 -0.558 -2.083 2.230 0.140 H29 TV1 65 TV1 H30 H30 H 0 1 N N N 72.364 31.145 0.784 -1.862 0.555 0.702 H30 TV1 66 TV1 H31 H31 H 0 1 N N N 68.046 28.766 0.218 -6.733 0.271 1.780 H31 TV1 67 TV1 H32 H32 H 0 1 N N N 67.387 30.179 1.110 -6.954 1.946 1.218 H32 TV1 68 TV1 H33 H33 H 0 1 N N N 73.347 31.917 -2.001 -1.310 1.516 -2.141 H33 TV1 69 TV1 H35 H35 H 0 1 N N N 74.149 33.001 1.579 1.528 -0.234 -0.983 H35 TV1 70 TV1 H37 H37 H 0 1 N N N 74.716 30.747 0.334 -1.143 -0.776 -2.468 H37 TV1 71 TV1 H38 H38 H 0 1 N N N 66.841 28.074 -1.718 -8.153 -1.458 0.695 H38 TV1 72 TV1 H39 H39 H 0 1 N N N 65.402 31.196 0.088 -8.651 2.301 -0.565 H39 TV1 73 # # 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 TV1 O33 C13 DOUB N N 1 TV1 O34 C27 SING N N 2 TV1 N31 C15 SING N N 3 TV1 N31 C14 SING N N 4 TV1 N31 C18 SING N N 5 TV1 C13 C16 SING N N 6 TV1 C13 N32 SING N N 7 TV1 C15 C16 SING N N 8 TV1 N28 C12 DOUB Y N 9 TV1 N28 C6 SING Y N 10 TV1 C26 N32 SING N N 11 TV1 C26 C12 SING N N 12 TV1 C26 C24 SING N N 13 TV1 C22 C24 SING N N 14 TV1 C22 C21 SING N N 15 TV1 O35 C27 SING N N 16 TV1 C23 C21 SING N N 17 TV1 C23 C25 SING N N 18 TV1 C27 C25 SING N N 19 TV1 C27 C20 SING N N 20 TV1 C14 C16 SING N N 21 TV1 C12 N30 SING Y N 22 TV1 C6 C10 DOUB Y N 23 TV1 C20 C17 SING N N 24 TV1 N30 C10 SING Y N 25 TV1 C10 C8 SING N N 26 TV1 O36 C19 SING N N 27 TV1 O36 C11 SING N N 28 TV1 C8 C11 DOUB Y N 29 TV1 C8 C5 SING Y N 30 TV1 C11 N29 SING Y N 31 TV1 C5 C7 DOUB Y N 32 TV1 N29 C9 DOUB Y N 33 TV1 C9 C7 SING Y N 34 TV1 C9 C4 SING Y N 35 TV1 C7 C3 SING Y N 36 TV1 C3 C1 DOUB Y N 37 TV1 C4 C2 DOUB Y N 38 TV1 C1 C2 SING Y N 39 TV1 C1 H1 SING N N 40 TV1 C2 H2 SING N N 41 TV1 C3 H3 SING N N 42 TV1 C4 H4 SING N N 43 TV1 C5 H5 SING N N 44 TV1 C6 H6 SING N N 45 TV1 C14 H7 SING N N 46 TV1 C14 H8 SING N N 47 TV1 C15 H9 SING N N 48 TV1 C15 H10 SING N N 49 TV1 C16 H11 SING N N 50 TV1 C17 H12 SING N N 51 TV1 C17 H13 SING N N 52 TV1 C17 H14 SING N N 53 TV1 C18 H15 SING N N 54 TV1 C18 H16 SING N N 55 TV1 C18 H17 SING N N 56 TV1 C19 H18 SING N N 57 TV1 C19 H19 SING N N 58 TV1 C19 H20 SING N N 59 TV1 C20 H21 SING N N 60 TV1 C20 H22 SING N N 61 TV1 C21 H23 SING N N 62 TV1 C21 H24 SING N N 63 TV1 C22 H25 SING N N 64 TV1 C22 H26 SING N N 65 TV1 C23 H27 SING N N 66 TV1 C23 H28 SING N N 67 TV1 C24 H29 SING N N 68 TV1 C24 H30 SING N N 69 TV1 C25 H31 SING N N 70 TV1 C25 H32 SING N N 71 TV1 C26 H33 SING N N 72 TV1 N30 H35 SING N N 73 TV1 N32 H37 SING N N 74 TV1 O34 H38 SING N N 75 TV1 O35 H39 SING N N 76 # # 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 TV1 SMILES ACDLabs 12.01 "c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O" TV1 InChI InChI 1.03 "InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1" TV1 InChIKey InChI 1.03 REZJYZJEUVOCFM-QFIPXVFZSA-N TV1 SMILES_CANONICAL CACTVS 3.385 "CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC" TV1 SMILES CACTVS 3.385 "CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC" TV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CCCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O" TV1 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O" # # 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 TV1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide" TV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-1-methyl-azetidine-3-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 TV1 "Create component" 2020-04-01 RCSB TV1 "Initial release" 2020-05-06 RCSB ##