data_F2J # _chem_comp.id F2J _chem_comp.name "N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-26 _chem_comp.pdbx_modified_date 2018-10-26 _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 324.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2J _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 6CIF _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 F2J C02 C1 C 0 1 Y N N -30.773 -31.162 -188.076 4.677 -0.510 -0.114 C02 F2J 1 F2J C03 C2 C 0 1 Y N N -29.493 -31.614 -188.354 5.521 -1.516 -0.478 C03 F2J 2 F2J C04 C3 C 0 1 Y N N -29.464 -32.982 -188.627 6.843 -1.248 -0.198 C04 F2J 3 F2J C05 C4 C 0 1 Y N N -30.680 -33.664 -188.558 7.070 -0.063 0.375 C05 F2J 4 F2J C06 C5 C 0 1 N N N -31.362 -29.845 -187.725 3.217 -0.515 -0.289 C06 F2J 5 F2J C11 C6 C 0 1 Y N N -29.474 -29.222 -186.405 1.069 0.514 0.075 C11 F2J 6 F2J C12 C7 C 0 1 Y N N -28.382 -28.391 -186.681 0.408 -0.661 0.431 C12 F2J 7 F2J C13 C8 C 0 1 Y N N -27.164 -28.555 -186.036 -0.966 -0.730 0.395 C13 F2J 8 F2J C14 C9 C 0 1 Y N N -27.087 -29.589 -185.118 -1.709 0.377 0.000 C14 F2J 9 F2J C15 C10 C 0 1 Y N N -28.140 -30.402 -184.823 -1.046 1.565 -0.360 C15 F2J 10 F2J C16 C11 C 0 1 Y N N -29.373 -30.245 -185.448 0.348 1.625 -0.320 C16 F2J 11 F2J C17 C12 C 0 1 Y N N -27.751 -31.403 -183.758 -2.095 2.522 -0.718 C17 F2J 12 F2J C18 C13 C 0 1 Y N N -26.269 -31.090 -183.455 -3.271 1.893 -0.563 C18 F2J 13 F2J C22 C14 C 0 1 N N N -22.549 -29.300 -183.138 -6.070 -1.587 -0.824 C22 F2J 14 F2J C23 C15 C 0 1 N N N -23.691 -30.102 -183.752 -4.933 -0.610 -1.132 C23 F2J 15 F2J C24 C16 C 0 1 N N N -24.818 -29.149 -184.139 -4.116 -0.368 0.140 C24 F2J 16 F2J C25 C17 C 0 1 N N N -25.223 -28.256 -182.965 -5.040 0.169 1.236 C25 F2J 17 F2J C26 C18 C 0 1 N N N -24.036 -27.602 -182.266 -6.174 -0.830 1.476 C26 F2J 18 F2J N07 N1 N 0 1 N N N -30.627 -28.960 -187.064 2.468 0.570 0.123 N07 F2J 19 F2J N08 N2 N 0 1 N N N -32.610 -29.517 -188.071 2.628 -1.547 -0.834 N08 F2J 20 F2J N19 N3 N 0 1 Y N N -26.026 -29.932 -184.306 -3.061 0.611 -0.134 N19 F2J 21 F2J N21 N4 N 0 1 N N N -23.034 -28.625 -181.913 -6.926 -1.027 0.230 N21 F2J 22 F2J S01 S1 S 0 1 Y N N -31.867 -32.480 -188.132 5.613 0.794 0.606 S01 F2J 23 F2J H1 H1 H 0 1 N N N -28.618 -30.980 -188.359 5.186 -2.434 -0.940 H1 F2J 24 F2J H2 H2 H 0 1 N N N -28.545 -33.489 -188.880 7.637 -1.943 -0.429 H2 F2J 25 F2J H3 H3 H 0 1 N N N -30.846 -34.716 -188.735 8.046 0.303 0.659 H3 F2J 26 F2J H4 H4 H 0 1 N N N -28.490 -27.604 -187.413 0.980 -1.524 0.739 H4 F2J 27 F2J H5 H5 H 0 1 N N N -26.321 -27.911 -186.239 -1.468 -1.646 0.673 H5 F2J 28 F2J H6 H6 H 0 1 N N N -30.213 -30.880 -185.208 0.861 2.535 -0.596 H6 F2J 29 F2J H7 H7 H 0 1 N N N -28.371 -32.166 -183.310 -1.950 3.541 -1.045 H7 F2J 30 F2J H8 H8 H 0 1 N N N -25.589 -31.597 -182.786 -4.239 2.334 -0.749 H8 F2J 31 F2J H9 H9 H 0 1 N N N -21.720 -29.976 -182.882 -6.662 -1.750 -1.724 H9 F2J 32 F2J H10 H10 H 0 1 N N N -22.199 -28.547 -183.859 -5.653 -2.536 -0.487 H10 F2J 33 F2J H11 H11 H 0 1 N N N -24.063 -30.834 -183.020 -4.289 -1.033 -1.903 H11 F2J 34 F2J H12 H12 H 0 1 N N N -23.331 -30.630 -184.647 -5.349 0.334 -1.483 H12 F2J 35 F2J H13 H13 H 0 1 N N N -24.563 -28.557 -185.031 -3.668 -1.306 0.469 H13 F2J 36 F2J H14 H14 H 0 1 N N N -25.886 -27.463 -183.342 -4.473 0.303 2.157 H14 F2J 37 F2J H15 H15 H 0 1 N N N -25.766 -28.870 -182.231 -5.458 1.126 0.923 H15 F2J 38 F2J H16 H16 H 0 1 N N N -23.579 -26.861 -182.939 -5.756 -1.782 1.802 H16 F2J 39 F2J H17 H17 H 0 1 N N N -24.383 -27.101 -181.351 -6.842 -0.444 2.246 H17 F2J 40 F2J H18 H18 H 0 1 N N N -30.954 -28.015 -187.052 2.910 1.371 0.445 H18 F2J 41 F2J H19 H19 H 0 1 N N N -32.851 -28.593 -187.773 1.685 -1.505 -1.058 H19 F2J 42 F2J H20 H20 H 0 1 N N N -23.450 -29.301 -181.305 -7.356 -0.166 -0.073 H20 F2J 43 # 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 F2J C04 C05 DOUB Y N 1 F2J C04 C03 SING Y N 2 F2J C05 S01 SING Y N 3 F2J C03 C02 DOUB Y N 4 F2J S01 C02 SING Y N 5 F2J C02 C06 SING N N 6 F2J N08 C06 DOUB N N 7 F2J C06 N07 SING N N 8 F2J N07 C11 SING N N 9 F2J C12 C11 DOUB Y N 10 F2J C12 C13 SING Y N 11 F2J C11 C16 SING Y N 12 F2J C13 C14 DOUB Y N 13 F2J C16 C15 DOUB Y N 14 F2J C14 C15 SING Y N 15 F2J C14 N19 SING Y N 16 F2J C15 C17 SING Y N 17 F2J N19 C24 SING N N 18 F2J N19 C18 SING Y N 19 F2J C24 C23 SING N N 20 F2J C24 C25 SING N N 21 F2J C17 C18 DOUB Y N 22 F2J C23 C22 SING N N 23 F2J C22 N21 SING N N 24 F2J C25 C26 SING N N 25 F2J C26 N21 SING N N 26 F2J C03 H1 SING N N 27 F2J C04 H2 SING N N 28 F2J C05 H3 SING N N 29 F2J C12 H4 SING N N 30 F2J C13 H5 SING N N 31 F2J C16 H6 SING N N 32 F2J C17 H7 SING N N 33 F2J C18 H8 SING N N 34 F2J C22 H9 SING N N 35 F2J C22 H10 SING N N 36 F2J C23 H11 SING N N 37 F2J C23 H12 SING N N 38 F2J C24 H13 SING N N 39 F2J C25 H14 SING N N 40 F2J C25 H15 SING N N 41 F2J C26 H16 SING N N 42 F2J C26 H17 SING N N 43 F2J N07 H18 SING N N 44 F2J N08 H19 SING N N 45 F2J N21 H20 SING N N 46 # 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 F2J SMILES ACDLabs 12.01 "c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4" F2J InChI InChI 1.03 "InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)" F2J InChIKey InChI 1.03 XLCWIOAUURXLIX-UHFFFAOYSA-N F2J SMILES_CANONICAL CACTVS 3.385 "N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4" F2J SMILES CACTVS 3.385 "N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4" F2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4" F2J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4" # 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 F2J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide" F2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1-piperidin-4-ylindol-5-yl)thiophene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F2J "Create component" 2018-02-26 RCSB F2J "Initial release" 2018-10-31 RCSB #