data_7RV # _chem_comp.id 7RV _chem_comp.name "N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist JNJ47965567" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _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 488.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7RV _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 5U1X _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 7RV C10 C1 C 0 1 N N N -3.609 -14.149 -11.811 1.758 -2.982 1.353 C10 7RV 1 7RV C13 C2 C 0 1 N N N -4.507 -9.821 -13.570 3.507 0.898 -1.068 C13 7RV 2 7RV C15 C3 C 0 1 N N N -6.090 -10.882 -12.285 4.689 0.030 0.857 C15 7RV 3 7RV C17 C4 C 0 1 Y N N -6.024 -8.397 -12.201 5.533 1.878 -0.350 C17 7RV 4 7RV C20 C5 C 0 1 Y N N -7.309 -5.979 -11.792 6.933 4.254 -0.131 C20 7RV 5 7RV C21 C6 C 0 1 Y N N -7.848 -7.159 -11.259 7.505 3.074 0.307 C21 7RV 6 7RV C22 C7 C 0 1 Y N N -7.198 -8.367 -11.468 6.806 1.887 0.205 C22 7RV 7 7RV C24 C8 C 0 1 Y N N -2.242 -18.409 -14.645 -1.459 0.928 1.748 C24 7RV 8 7RV C26 C9 C 0 1 Y N N -1.855 -20.100 -16.353 -3.462 2.174 2.141 C26 7RV 9 7RV C28 C10 C 0 1 Y N N -3.207 -18.299 -16.879 -3.450 0.643 0.412 C28 7RV 10 7RV O01 O1 O 0 1 N N N -4.918 -16.258 -15.376 -2.011 -1.283 -1.029 O01 7RV 11 7RV C02 C11 C 0 1 N N N -3.739 -16.402 -15.190 -1.428 -0.735 -0.113 C02 7RV 12 7RV N03 N1 N 0 1 N N N -2.991 -15.278 -14.584 -0.152 -1.064 0.166 N03 7RV 13 7RV C04 C12 C 0 1 N N N -3.817 -14.112 -14.302 0.534 -2.083 -0.634 C04 7RV 14 7RV C05 C13 C 0 1 N N N -3.339 -13.317 -13.049 1.915 -2.356 -0.037 C05 7RV 15 7RV C06 C14 C 0 1 N N N -1.884 -12.981 -13.233 2.681 -3.329 -0.939 C06 7RV 16 7RV C07 C15 C 0 1 N N N -1.118 -12.624 -11.954 1.934 -4.665 -0.985 C07 7RV 17 7RV O08 O2 O 0 1 N N N -1.395 -13.567 -10.830 1.795 -5.177 0.342 O08 7RV 18 7RV C09 C16 C 0 1 N N N -2.855 -13.691 -10.565 1.048 -4.331 1.219 C09 7RV 19 7RV N11 N2 N 0 1 N N N -4.152 -12.150 -13.065 2.661 -1.095 0.074 N11 7RV 20 7RV C12 C17 C 0 1 N N N -3.522 -10.994 -13.379 2.796 -0.446 -1.238 C12 7RV 21 7RV N14 N3 N 0 1 N N N -5.350 -9.660 -12.417 4.824 0.679 -0.455 N14 7RV 22 7RV C16 C18 C 0 1 N N N -5.167 -12.111 -12.142 3.978 -1.314 0.687 C16 7RV 23 7RV C18 C19 C 0 1 Y N N -5.484 -7.216 -12.735 4.964 3.064 -0.795 C18 7RV 24 7RV C19 C20 C 0 1 Y N N -6.135 -6.011 -12.525 5.666 4.249 -0.685 C19 7RV 25 7RV C23 C21 C 0 1 Y N N -3.031 -17.750 -15.574 -2.118 0.289 0.692 C23 7RV 26 7RV C25 C22 C 0 1 Y N N -1.640 -19.614 -15.050 -2.152 1.879 2.477 C25 7RV 27 7RV N27 N4 N 0 1 Y N N -2.621 -19.443 -17.229 -4.064 1.565 1.139 N27 7RV 28 7RV S29 S1 S 0 1 N N N -4.260 -17.418 -18.127 -4.306 -0.143 -0.912 S29 7RV 29 7RV C30 C23 C 0 1 Y N N -3.815 -18.079 -19.791 -5.912 0.548 -0.691 C30 7RV 30 7RV C31 C24 C 0 1 Y N N -2.667 -17.608 -20.434 -6.289 1.676 -1.408 C31 7RV 31 7RV C32 C25 C 0 1 Y N N -2.327 -18.108 -21.684 -7.548 2.215 -1.233 C32 7RV 32 7RV C33 C26 C 0 1 Y N N -3.138 -19.081 -22.279 -8.433 1.633 -0.344 C33 7RV 33 7RV C34 C27 C 0 1 Y N N -4.280 -19.554 -21.639 -8.061 0.510 0.372 C34 7RV 34 7RV C35 C28 C 0 1 Y N N -4.624 -19.053 -20.385 -6.806 -0.038 0.196 C35 7RV 35 7RV H1 H1 H 0 1 N N N -4.687 -14.106 -11.596 2.741 -3.131 1.798 H1 7RV 36 7RV H2 H2 H 0 1 N N N -3.319 -15.188 -12.025 1.167 -2.320 1.986 H2 7RV 37 7RV H3 H3 H 0 1 N N N -3.936 -8.895 -13.730 3.633 1.368 -2.044 H3 7RV 38 7RV H4 H4 H 0 1 N N N -5.136 -10.020 -14.450 2.910 1.547 -0.427 H4 7RV 39 7RV H5 H5 H 0 1 N N N -6.730 -10.814 -11.393 5.678 -0.133 1.285 H5 7RV 40 7RV H6 H6 H 0 1 N N N -6.719 -11.013 -13.178 4.107 0.669 1.521 H6 7RV 41 7RV H7 H7 H 0 1 N N N -7.814 -5.038 -11.629 7.481 5.181 -0.050 H7 7RV 42 7RV H8 H8 H 0 1 N N N -8.765 -7.128 -10.689 8.499 3.080 0.730 H8 7RV 43 7RV H9 H9 H 0 1 N N N -7.606 -9.280 -11.061 7.250 0.967 0.557 H9 7RV 44 7RV H10 H10 H 0 1 N N N -2.095 -18.014 -13.651 -0.436 0.682 1.992 H10 7RV 45 7RV H11 H11 H 0 1 N N N -1.389 -21.027 -16.653 -4.001 2.916 2.711 H11 7RV 46 7RV H12 H12 H 0 1 N N N -2.011 -15.315 -14.387 0.313 -0.628 0.896 H12 7RV 47 7RV H13 H13 H 0 1 N N N -3.788 -13.442 -15.174 -0.052 -3.002 -0.631 H13 7RV 48 7RV H14 H14 H 0 1 N N N -4.851 -14.447 -14.131 0.645 -1.726 -1.658 H14 7RV 49 7RV H15 H15 H 0 1 N N N -1.391 -13.852 -13.690 2.749 -2.915 -1.945 H15 7RV 50 7RV H16 H16 H 0 1 N N N -1.819 -12.122 -13.917 3.683 -3.485 -0.539 H16 7RV 51 7RV H17 H17 H 0 1 N N N -0.040 -12.645 -12.173 0.947 -4.515 -1.422 H17 7RV 52 7RV H18 H18 H 0 1 N N N -1.409 -11.610 -11.642 2.497 -5.375 -1.591 H18 7RV 53 7RV H19 H19 H 0 1 N N N -3.246 -12.713 -10.249 0.971 -4.801 2.199 H19 7RV 54 7RV H20 H20 H 0 1 N N N -3.012 -14.425 -9.761 0.049 -4.177 0.810 H20 7RV 55 7RV H22 H22 H 0 1 N N N -2.961 -11.140 -14.314 1.807 -0.283 -1.666 H22 7RV 56 7RV H23 H23 H 0 1 N N N -2.824 -10.741 -12.568 3.379 -1.085 -1.901 H23 7RV 57 7RV H24 H24 H 0 1 N N N -5.777 -13.019 -12.258 4.575 -1.963 0.046 H24 7RV 58 7RV H25 H25 H 0 1 N N N -4.721 -12.095 -11.136 3.852 -1.784 1.663 H25 7RV 59 7RV H26 H26 H 0 1 N N N -4.568 -7.247 -13.306 3.975 3.060 -1.228 H26 7RV 60 7RV H27 H27 H 0 1 N N N -5.727 -5.098 -12.933 5.224 5.172 -1.031 H27 7RV 61 7RV H28 H28 H 0 1 N N N -1.015 -20.165 -14.363 -1.674 2.387 3.301 H28 7RV 62 7RV H29 H29 H 0 1 N N N -2.048 -16.860 -19.962 -5.598 2.132 -2.102 H29 7RV 63 7RV H30 H30 H 0 1 N N N -1.444 -17.749 -22.193 -7.842 3.093 -1.790 H30 7RV 64 7RV H31 H31 H 0 1 N N N -2.873 -19.471 -23.251 -9.417 2.056 -0.208 H31 7RV 65 7RV H32 H32 H 0 1 N N N -4.896 -20.305 -22.112 -8.755 0.058 1.065 H32 7RV 66 7RV H33 H33 H 0 1 N N N -5.506 -19.413 -19.877 -6.516 -0.916 0.755 H33 7RV 67 # # 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 7RV C33 C32 DOUB Y N 1 7RV C33 C34 SING Y N 2 7RV C32 C31 SING Y N 3 7RV C34 C35 DOUB Y N 4 7RV C31 C30 DOUB Y N 5 7RV C35 C30 SING Y N 6 7RV C30 S29 SING N N 7 7RV S29 C28 SING N N 8 7RV N27 C28 DOUB Y N 9 7RV N27 C26 SING Y N 10 7RV C28 C23 SING Y N 11 7RV C26 C25 DOUB Y N 12 7RV C23 C02 SING N N 13 7RV C23 C24 DOUB Y N 14 7RV O01 C02 DOUB N N 15 7RV C02 N03 SING N N 16 7RV C25 C24 SING Y N 17 7RV N03 C04 SING N N 18 7RV C04 C05 SING N N 19 7RV C13 C12 SING N N 20 7RV C13 N14 SING N N 21 7RV C12 N11 SING N N 22 7RV C06 C05 SING N N 23 7RV C06 C07 SING N N 24 7RV N11 C05 SING N N 25 7RV N11 C16 SING N N 26 7RV C05 C10 SING N N 27 7RV C18 C19 DOUB Y N 28 7RV C18 C17 SING Y N 29 7RV C19 C20 SING Y N 30 7RV N14 C15 SING N N 31 7RV N14 C17 SING N N 32 7RV C15 C16 SING N N 33 7RV C17 C22 DOUB Y N 34 7RV C07 O08 SING N N 35 7RV C10 C09 SING N N 36 7RV C20 C21 DOUB Y N 37 7RV C22 C21 SING Y N 38 7RV O08 C09 SING N N 39 7RV C10 H1 SING N N 40 7RV C10 H2 SING N N 41 7RV C13 H3 SING N N 42 7RV C13 H4 SING N N 43 7RV C15 H5 SING N N 44 7RV C15 H6 SING N N 45 7RV C20 H7 SING N N 46 7RV C21 H8 SING N N 47 7RV C22 H9 SING N N 48 7RV C24 H10 SING N N 49 7RV C26 H11 SING N N 50 7RV N03 H12 SING N N 51 7RV C04 H13 SING N N 52 7RV C04 H14 SING N N 53 7RV C06 H15 SING N N 54 7RV C06 H16 SING N N 55 7RV C07 H17 SING N N 56 7RV C07 H18 SING N N 57 7RV C09 H19 SING N N 58 7RV C09 H20 SING N N 59 7RV C12 H22 SING N N 60 7RV C12 H23 SING N N 61 7RV C16 H24 SING N N 62 7RV C16 H25 SING N N 63 7RV C18 H26 SING N N 64 7RV C19 H27 SING N N 65 7RV C25 H28 SING N N 66 7RV C31 H29 SING N N 67 7RV C32 H30 SING N N 68 7RV C33 H31 SING N N 69 7RV C34 H32 SING N N 70 7RV C35 H33 SING N N 71 # # 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 7RV SMILES ACDLabs 12.01 "C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5" 7RV InChI InChI 1.03 "InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)" 7RV InChIKey InChI 1.03 XREFXUCWSYMIOG-UHFFFAOYSA-N 7RV SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5" 7RV SMILES CACTVS 3.385 "O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5" 7RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5" 7RV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5" # # 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 7RV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide" 7RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanyl-pyridine-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 7RV "Create component" 2016-12-02 RCSB 7RV "Initial release" 2017-01-04 RCSB 7RV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7RV _pdbx_chem_comp_synonyms.name "antagonist JNJ47965567" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##