data_JDQ # _chem_comp.id JDQ _chem_comp.name "3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 288.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDQ _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 6QQW _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 JDQ C10 C1 C 0 1 Y N N -24.389 20.263 -11.185 -0.478 2.551 0.379 C10 JDQ 1 JDQ C15 C2 C 0 1 Y N N -22.142 23.643 -9.534 -3.049 -0.856 -0.574 C15 JDQ 2 JDQ C17 C3 C 0 1 Y N N -21.963 22.983 -7.184 -2.610 -2.880 0.627 C17 JDQ 3 JDQ C20 C4 C 0 1 Y N N -20.999 24.464 -9.396 -4.326 -0.820 -0.047 C20 JDQ 4 JDQ C21 C5 C 0 1 Y N N -24.991 22.415 -10.646 -2.625 2.440 -0.311 C21 JDQ 5 JDQ C22 C6 C 0 1 Y N N -25.479 21.108 -10.785 -1.776 3.230 0.364 C22 JDQ 6 JDQ N01 N1 N 0 1 N N N -17.888 16.221 -12.652 6.155 -1.260 0.428 N01 JDQ 7 JDQ C02 C7 C 0 1 Y N N -18.761 17.342 -12.551 4.828 -1.029 0.077 C02 JDQ 8 JDQ N03 N2 N 0 1 Y N N -18.404 18.610 -12.727 4.060 -1.819 -0.718 N03 JDQ 9 JDQ N04 N3 N 0 1 Y N N -19.479 19.369 -12.546 2.792 -1.233 -0.818 N04 JDQ 10 JDQ C05 C8 C 0 1 Y N N -20.544 18.617 -12.287 2.792 -0.124 -0.108 C05 JDQ 11 JDQ C06 C9 C 0 1 Y N N -20.141 17.336 -12.240 4.065 0.025 0.472 C06 JDQ 12 JDQ C07 C10 C 0 1 Y N N -21.908 19.163 -11.959 1.646 0.804 0.057 C07 JDQ 13 JDQ C08 C11 C 0 1 Y N N -23.019 18.325 -11.868 1.818 2.003 0.757 C08 JDQ 14 JDQ C09 C12 C 0 1 Y N N -24.270 18.871 -11.480 0.773 2.865 0.915 C09 JDQ 15 JDQ C11 C13 C 0 1 Y N N -23.300 21.084 -11.273 -0.661 1.349 -0.331 C11 JDQ 16 JDQ C12 C14 C 0 1 Y N N -22.022 20.519 -11.664 0.410 0.479 -0.488 C12 JDQ 17 JDQ N13 N4 N 0 1 Y N N -23.710 22.393 -10.939 -1.976 1.314 -0.740 N13 JDQ 18 JDQ C14 C15 C 0 1 N N N -22.870 23.558 -10.896 -2.589 0.230 -1.512 C14 JDQ 19 JDQ C16 C16 C 0 1 Y N N -22.628 22.908 -8.423 -2.191 -1.886 -0.237 C16 JDQ 20 JDQ C18 C17 C 0 1 Y N N -20.815 23.800 -7.047 -3.887 -2.845 1.154 C18 JDQ 21 JDQ C19 C18 C 0 1 Y N N -20.335 24.544 -8.151 -4.745 -1.814 0.817 C19 JDQ 22 JDQ H1 H1 H 0 1 N N N -22.328 22.418 -6.339 -1.940 -3.685 0.890 H1 JDQ 23 JDQ H2 H2 H 0 1 N N N -20.634 25.029 -10.241 -4.996 -0.015 -0.310 H2 JDQ 24 JDQ H3 H3 H 0 1 N N N -25.564 23.282 -10.352 -3.666 2.663 -0.496 H3 JDQ 25 JDQ H4 H4 H 0 1 N N N -26.498 20.791 -10.620 -2.006 4.186 0.812 H4 JDQ 26 JDQ H5 H5 H 0 1 N N N -18.401 15.381 -12.476 6.619 -0.636 1.007 H5 JDQ 27 JDQ H6 H6 H 0 1 N N N -17.496 16.185 -13.571 6.616 -2.045 0.092 H6 JDQ 28 JDQ H7 H7 H 0 1 N N N -17.487 18.936 -12.956 4.340 -2.645 -1.143 H7 JDQ 29 JDQ H8 H8 H 0 1 N N N -20.749 16.474 -12.011 4.382 0.833 1.115 H8 JDQ 30 JDQ H9 H9 H 0 1 N N N -22.928 17.272 -12.090 2.783 2.246 1.175 H9 JDQ 31 JDQ H10 H10 H 0 1 N N N -25.136 18.230 -11.407 0.913 3.790 1.455 H10 JDQ 32 JDQ H11 H11 H 0 1 N N N -21.152 21.156 -11.727 0.282 -0.448 -1.028 H11 JDQ 33 JDQ H12 H12 H 0 1 N N N -22.125 23.498 -11.703 -1.859 -0.177 -2.210 H12 JDQ 34 JDQ H13 H13 H 0 1 N N N -23.489 24.457 -11.034 -3.444 0.618 -2.065 H13 JDQ 35 JDQ H14 H14 H 0 1 N N N -23.508 22.291 -8.527 -1.193 -1.915 -0.649 H14 JDQ 36 JDQ H15 H15 H 0 1 N N N -20.304 23.856 -6.097 -4.215 -3.622 1.829 H15 JDQ 37 JDQ H16 H16 H 0 1 N N N -19.463 25.172 -8.042 -5.743 -1.786 1.230 H16 JDQ 38 # # 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 JDQ N03 C02 SING Y N 1 JDQ N03 N04 SING Y N 2 JDQ N01 C02 SING N N 3 JDQ C02 C06 DOUB Y N 4 JDQ N04 C05 DOUB Y N 5 JDQ C05 C06 SING Y N 6 JDQ C05 C07 SING N N 7 JDQ C07 C08 DOUB Y N 8 JDQ C07 C12 SING Y N 9 JDQ C08 C09 SING Y N 10 JDQ C12 C11 DOUB Y N 11 JDQ C09 C10 DOUB Y N 12 JDQ C11 C10 SING Y N 13 JDQ C11 N13 SING Y N 14 JDQ C10 C22 SING Y N 15 JDQ N13 C14 SING N N 16 JDQ N13 C21 SING Y N 17 JDQ C14 C15 SING N N 18 JDQ C22 C21 DOUB Y N 19 JDQ C15 C20 DOUB Y N 20 JDQ C15 C16 SING Y N 21 JDQ C20 C19 SING Y N 22 JDQ C16 C17 DOUB Y N 23 JDQ C19 C18 DOUB Y N 24 JDQ C17 C18 SING Y N 25 JDQ C17 H1 SING N N 26 JDQ C20 H2 SING N N 27 JDQ C21 H3 SING N N 28 JDQ C22 H4 SING N N 29 JDQ N01 H5 SING N N 30 JDQ N01 H6 SING N N 31 JDQ N03 H7 SING N N 32 JDQ C06 H8 SING N N 33 JDQ C08 H9 SING N N 34 JDQ C09 H10 SING N N 35 JDQ C12 H11 SING N N 36 JDQ C14 H12 SING N N 37 JDQ C14 H13 SING N N 38 JDQ C16 H14 SING N N 39 JDQ C18 H15 SING N N 40 JDQ C19 H16 SING N N 41 # # 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 JDQ InChI InChI 1.03 "InChI=1S/C18H16N4/c19-18-11-16(20-21-18)15-7-6-14-8-9-22(17(14)10-15)12-13-4-2-1-3-5-13/h1-11H,12H2,(H3,19,20,21)" JDQ InChIKey InChI 1.03 IXGUTMYAJBKSPV-UHFFFAOYSA-N JDQ SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2" JDQ SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2" JDQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N" JDQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N" # _pdbx_chem_comp_identifier.comp_id JDQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JDQ "Create component" 2019-02-19 RCSB JDQ "Initial release" 2019-09-18 RCSB ##