data_2FC # _chem_comp.id 2FC _chem_comp.name "N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-25 _chem_comp.pdbx_modified_date 2014-10-24 _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 392.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2FC _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 4P6E _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 2FC C4 C1 C 0 1 Y N N 25.422 37.376 13.772 1.874 3.672 1.000 C4 2FC 1 2FC C5 C2 C 0 1 Y N N 24.928 35.908 15.574 2.786 3.069 -1.153 C5 2FC 2 2FC C6 C3 C 0 1 Y N N 20.619 30.860 14.181 0.970 -3.728 -0.405 C6 2FC 3 2FC C7 C4 C 0 1 Y N N 21.493 30.052 14.870 -0.216 -3.121 -0.056 C7 2FC 4 2FC C8 C5 C 0 1 Y N N 23.289 31.445 14.165 0.991 -1.127 0.507 C8 2FC 5 2FC C10 C6 C 0 1 Y N N 21.064 31.963 13.491 2.174 -3.041 -0.302 C10 2FC 6 2FC C13 C7 C 0 1 N N N 24.468 35.181 13.272 2.674 1.340 0.638 C13 2FC 7 2FC C15 C8 C 0 1 N N N 20.066 32.798 12.780 3.430 -3.767 -0.709 C15 2FC 8 2FC C17 C9 C 0 1 N N N 21.948 33.972 11.794 4.582 -1.577 -0.510 C17 2FC 9 2FC C20 C10 C 0 1 N N N 26.408 26.927 17.295 -5.672 -0.204 -0.887 C20 2FC 10 2FC C21 C11 C 0 1 N N N 25.360 27.229 19.335 -4.377 1.496 0.259 C21 2FC 11 2FC C22 C12 C 0 1 N N R 22.965 33.428 12.761 3.453 -0.943 0.300 C22 2FC 12 2FC C1 C13 C 0 1 Y N N 25.872 38.063 16.004 2.003 5.297 -0.755 C1 2FC 13 2FC C2 C14 C 0 1 Y N N 25.882 38.323 14.654 1.659 4.955 0.541 C2 2FC 14 2FC C3 C15 C 0 1 Y N N 25.389 36.857 16.454 2.565 4.355 -1.599 C3 2FC 15 2FC C9 C16 C 0 1 Y N N 24.948 36.176 14.235 2.441 2.717 0.153 C9 2FC 16 2FC C11 C17 C 0 1 Y N N 22.413 32.256 13.483 2.184 -1.743 0.156 C11 2FC 17 2FC C12 C18 C 0 1 Y N N 22.833 30.349 14.858 -0.210 -1.808 0.398 C12 2FC 18 2FC C14 C19 C 0 1 N N N 23.465 29.049 16.806 -2.564 -1.550 0.163 C14 2FC 19 2FC C16 C20 C 0 1 N N N 20.625 34.158 12.482 4.663 -3.064 -0.145 C16 2FC 20 2FC C18 C21 C 0 1 N N N 25.741 28.122 16.654 -4.992 -1.326 -0.096 C18 2FC 21 2FC C19 C22 C 0 1 N N N 24.682 28.496 18.856 -3.645 0.444 1.098 C19 2FC 22 2FC C23 C23 C 0 1 N N N 27.388 26.056 19.271 -6.521 2.057 -0.717 C23 2FC 23 2FC N24 N1 N 0 1 N N N 24.574 28.497 17.409 -3.688 -0.839 0.380 N24 2FC 24 2FC N25 N2 N 0 1 N N N 26.662 27.185 18.700 -5.726 1.010 -0.062 N25 2FC 25 2FC N26 N3 N 0 1 N N N 23.746 29.544 15.547 -1.410 -1.181 0.754 N26 2FC 26 2FC N27 N4 N 0 1 N N N 23.379 34.467 13.666 3.222 0.421 -0.181 N27 2FC 27 2FC O28 O1 O 0 1 N N N 25.040 35.025 12.194 2.373 1.038 1.776 O28 2FC 28 2FC O29 O2 O 0 1 N N N 22.367 29.062 17.353 -2.590 -2.523 -0.565 O29 2FC 29 2FC H1 H1 H 0 1 N N N 25.434 37.577 12.711 1.609 3.408 2.013 H1 2FC 30 2FC H2 H2 H 0 1 N N N 24.554 34.962 15.937 3.224 2.335 -1.812 H2 2FC 31 2FC H3 H3 H 0 1 N N N 19.565 30.624 14.182 0.965 -4.748 -0.759 H3 2FC 32 2FC H4 H4 H 0 1 N N N 21.129 29.193 15.414 -1.147 -3.664 -0.134 H4 2FC 33 2FC H5 H5 H 0 1 N N N 24.345 31.671 14.156 0.998 -0.106 0.860 H5 2FC 34 2FC H6 H6 H 0 1 N N N 19.171 32.906 13.411 3.394 -4.788 -0.331 H6 2FC 35 2FC H7 H7 H 0 1 N N N 19.791 32.306 11.835 3.496 -3.789 -1.797 H7 2FC 36 2FC H8 H8 H 0 1 N N N 21.827 33.266 10.959 4.374 -1.472 -1.575 H8 2FC 37 2FC H9 H9 H 0 1 N N N 22.296 34.941 11.408 5.526 -1.088 -0.270 H9 2FC 38 2FC H10 H10 H 0 1 N N N 25.750 26.050 17.200 -5.102 -0.002 -1.794 H10 2FC 39 2FC H11 H11 H 0 1 N N N 27.362 26.727 16.785 -6.684 -0.507 -1.154 H11 2FC 40 2FC H12 H12 H 0 1 N N N 24.767 26.349 19.045 -4.451 2.425 0.825 H12 2FC 41 2FC H13 H13 H 0 1 N N N 25.473 27.250 20.429 -3.825 1.675 -0.663 H13 2FC 42 2FC H14 H14 H 0 1 N N N 23.838 33.094 12.182 3.740 -0.910 1.351 H14 2FC 43 2FC H15 H15 H 0 1 N N N 26.240 38.799 16.704 1.833 6.302 -1.109 H15 2FC 44 2FC H16 H16 H 0 1 N N N 26.251 39.270 14.288 1.220 5.694 1.194 H16 2FC 45 2FC H17 H17 H 0 1 N N N 25.372 36.653 17.514 2.832 4.628 -2.609 H17 2FC 46 2FC H18 H18 H 0 1 N N N 20.766 34.718 13.418 4.685 -3.175 0.940 H18 2FC 47 2FC H19 H19 H 0 1 N N N 19.936 34.710 11.825 5.564 -3.500 -0.576 H19 2FC 48 2FC H20 H20 H 0 1 N N N 26.447 28.965 16.632 -5.614 -1.601 0.756 H20 2FC 49 2FC H21 H21 H 0 1 N N N 25.443 27.866 15.626 -4.846 -2.193 -0.741 H21 2FC 50 2FC H22 H22 H 0 1 N N N 25.274 29.367 19.176 -2.608 0.747 1.242 H22 2FC 51 2FC H23 H23 H 0 1 N N N 23.675 28.556 19.294 -4.134 0.341 2.066 H23 2FC 52 2FC H24 H24 H 0 1 N N N 27.583 26.246 20.337 -7.537 1.697 -0.874 H24 2FC 53 2FC H25 H25 H 0 1 N N N 26.785 25.142 19.166 -6.544 2.945 -0.084 H25 2FC 54 2FC H26 H26 H 0 1 N N N 28.343 25.928 18.740 -6.071 2.308 -1.677 H26 2FC 55 2FC H28 H28 H 0 1 N N N 24.622 29.322 15.119 -1.411 -0.481 1.426 H28 2FC 56 2FC H29 H29 H 0 1 N N N 22.900 34.651 14.524 3.462 0.663 -1.089 H29 2FC 57 # 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 2FC C17 C16 SING N N 1 2FC C17 C22 SING N N 2 2FC O28 C13 DOUB N N 3 2FC C16 C15 SING N N 4 2FC C22 C11 SING N N 5 2FC C22 N27 SING N N 6 2FC C15 C10 SING N N 7 2FC C13 N27 SING N N 8 2FC C13 C9 SING N N 9 2FC C11 C10 DOUB Y N 10 2FC C11 C8 SING Y N 11 2FC C10 C6 SING Y N 12 2FC C4 C9 DOUB Y N 13 2FC C4 C2 SING Y N 14 2FC C8 C12 DOUB Y N 15 2FC C6 C7 DOUB Y N 16 2FC C9 C5 SING Y N 17 2FC C2 C1 DOUB Y N 18 2FC C12 C7 SING Y N 19 2FC C12 N26 SING N N 20 2FC N26 C14 SING N N 21 2FC C5 C3 DOUB Y N 22 2FC C1 C3 SING Y N 23 2FC C18 C20 SING N N 24 2FC C18 N24 SING N N 25 2FC C14 O29 DOUB N N 26 2FC C14 N24 SING N N 27 2FC C20 N25 SING N N 28 2FC N24 C19 SING N N 29 2FC N25 C23 SING N N 30 2FC N25 C21 SING N N 31 2FC C19 C21 SING N N 32 2FC C4 H1 SING N N 33 2FC C5 H2 SING N N 34 2FC C6 H3 SING N N 35 2FC C7 H4 SING N N 36 2FC C8 H5 SING N N 37 2FC C15 H6 SING N N 38 2FC C15 H7 SING N N 39 2FC C17 H8 SING N N 40 2FC C17 H9 SING N N 41 2FC C20 H10 SING N N 42 2FC C20 H11 SING N N 43 2FC C21 H12 SING N N 44 2FC C21 H13 SING N N 45 2FC C22 H14 SING N N 46 2FC C1 H15 SING N N 47 2FC C2 H16 SING N N 48 2FC C3 H17 SING N N 49 2FC C16 H18 SING N N 50 2FC C16 H19 SING N N 51 2FC C18 H20 SING N N 52 2FC C18 H21 SING N N 53 2FC C19 H22 SING N N 54 2FC C19 H23 SING N N 55 2FC C23 H24 SING N N 56 2FC C23 H25 SING N N 57 2FC C23 H26 SING N N 58 2FC N26 H28 SING N N 59 2FC N27 H29 SING N N 60 # 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 2FC SMILES ACDLabs 12.01 "O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3" 2FC InChI InChI 1.03 "InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1" 2FC InChIKey InChI 1.03 QTWWLOSRVGQGNN-OAQYLSRUSA-N 2FC SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2" 2FC SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2" 2FC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4" 2FC SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4" # 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 2FC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide" 2FC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(8R)-8-benzamido-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methyl-piperazine-1-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 2FC "Create component" 2014-03-25 RCSB 2FC "Modify descriptor" 2014-09-05 RCSB 2FC "Initial release" 2014-10-29 RCSB #