data_KLP # _chem_comp.id KLP _chem_comp.name "N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2019-03-08 _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 410.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KLP _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 6NFI _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 KLP C1 C1 C 0 1 N N N -23.015 -7.040 -19.429 4.512 2.679 1.498 C1 KLP 1 KLP C6 C2 C 0 1 N N N -19.912 -6.096 -20.821 3.935 -0.149 -0.025 C6 KLP 2 KLP C7 C3 C 0 1 N N N -19.697 -6.102 -19.428 2.766 0.586 -0.036 C7 KLP 3 KLP C8 C4 C 0 1 N N N -18.455 -5.778 -18.908 1.526 -0.072 -0.019 C8 KLP 4 KLP C11 C5 C 0 1 N N N -16.215 -5.137 -18.988 0.063 -1.879 0.021 C11 KLP 5 KLP N13 N1 N 0 1 N N N -14.360 -4.602 -17.877 -2.023 -2.448 0.038 N13 KLP 6 KLP C16 C6 C 0 1 N N N -16.200 -4.880 -14.733 -4.537 -0.959 0.019 C16 KLP 7 KLP C17 C7 C 0 1 Y N N -15.759 -4.631 -13.314 -5.597 0.112 0.001 C17 KLP 8 KLP C18 C8 C 0 1 Y N N -15.598 -3.319 -12.853 -6.088 0.580 -1.203 C18 KLP 9 KLP C19 C9 C 0 1 N N N -15.847 -2.103 -13.716 -5.563 0.018 -2.500 C19 KLP 10 KLP C21 C10 C 0 1 Y N N -14.954 -4.152 -10.691 -7.542 2.076 -0.030 C21 KLP 11 KLP C23 C11 C 0 1 Y N N -15.507 -5.703 -12.453 -6.084 0.622 1.191 C23 KLP 12 KLP C24 C12 C 0 1 N N N -15.650 -7.149 -12.869 -5.553 0.108 2.504 C24 KLP 13 KLP C27 C13 C 0 1 N N N -18.859 -5.739 -21.682 3.892 -1.545 0.002 C27 KLP 14 KLP O28 O1 O 0 1 N N N -19.028 -5.737 -23.038 5.048 -2.256 0.012 O28 KLP 15 KLP S2 S1 S 0 1 N N N -22.103 -7.676 -20.861 5.229 2.164 -0.086 S2 KLP 16 KLP O3 O2 O 0 1 N N N -21.189 -8.696 -20.475 4.370 2.519 -1.161 O3 KLP 17 KLP O4 O3 O 0 1 N N N -23.006 -7.885 -21.937 6.617 2.467 -0.127 O4 KLP 18 KLP N5 N2 N 0 1 N N N -21.163 -6.409 -21.379 5.173 0.510 -0.048 N5 KLP 19 KLP C9 C14 C 0 1 N N N -17.894 -5.693 -17.507 0.195 0.403 -0.024 C9 KLP 20 KLP C10 C15 C 0 1 N N N -16.454 -5.249 -17.664 -0.686 -0.666 -0.000 C10 KLP 21 KLP N12 N3 N 0 1 N N N -14.939 -4.731 -19.132 -0.810 -2.863 0.042 N12 KLP 22 KLP C14 C16 C 0 1 N N N -15.262 -4.910 -16.994 -2.082 -1.118 0.013 C14 KLP 23 KLP N15 N4 N 0 1 N N N -15.036 -4.881 -15.620 -3.212 -0.334 0.002 N15 KLP 24 KLP C20 C17 C 0 1 Y N N -15.202 -3.092 -11.548 -7.061 1.562 -1.219 C20 KLP 25 KLP C22 C18 C 0 1 Y N N -15.108 -5.447 -11.153 -7.056 1.604 1.175 C22 KLP 26 KLP C25 C19 C 0 1 N N N -17.409 -5.452 -19.772 1.490 -1.488 0.008 C25 KLP 27 KLP C26 C20 C 0 1 N N N -17.614 -5.427 -21.153 2.670 -2.210 0.018 C26 KLP 28 KLP C29 C21 C 0 1 N N N -18.635 -4.584 -23.792 4.933 -3.680 0.040 C29 KLP 29 KLP H1 H1 H 0 1 N N N -22.319 -6.877 -18.593 3.490 2.308 1.572 H1 KLP 30 KLP H2 H2 H 0 1 N N N -23.498 -6.088 -19.695 5.106 2.271 2.316 H2 KLP 31 KLP H3 H3 H 0 1 N N N -23.782 -7.769 -19.130 4.509 3.767 1.560 H3 KLP 32 KLP H4 H4 H 0 1 N N N -20.506 -6.361 -18.762 2.805 1.665 -0.056 H4 KLP 33 KLP H5 H5 H 0 1 N N N -16.896 -4.087 -15.044 -4.643 -1.561 0.921 H5 KLP 34 KLP H6 H6 H 0 1 N N N -16.706 -5.855 -14.793 -4.650 -1.596 -0.859 H6 KLP 35 KLP H7 H7 H 0 1 N N N -16.899 -1.796 -13.623 -6.167 -0.840 -2.795 H7 KLP 36 KLP H8 H8 H 0 1 N N N -15.195 -1.280 -13.387 -5.615 0.784 -3.274 H8 KLP 37 KLP H9 H9 H 0 1 N N N -15.628 -2.347 -14.766 -4.527 -0.295 -2.367 H9 KLP 38 KLP H10 H10 H 0 1 N N N -14.644 -3.969 -9.673 -8.302 2.844 -0.042 H10 KLP 39 KLP H11 H11 H 0 1 N N N -14.693 -7.511 -13.273 -4.695 0.707 2.809 H11 KLP 40 KLP H12 H12 H 0 1 N N N -15.932 -7.755 -11.996 -6.332 0.177 3.263 H12 KLP 41 KLP H13 H13 H 0 1 N N N -16.429 -7.233 -13.641 -5.248 -0.932 2.391 H13 KLP 42 KLP H14 H14 H 0 1 N N N -20.996 -6.572 -22.351 5.996 -0.004 -0.041 H14 KLP 43 KLP H15 H15 H 0 1 N N N -18.413 -5.905 -16.584 -0.093 1.444 -0.043 H15 KLP 44 KLP H16 H16 H 0 1 N N N -14.488 -5.686 -15.391 -3.132 0.632 -0.017 H16 KLP 45 KLP H17 H17 H 0 1 N N N -15.085 -2.079 -11.193 -7.444 1.927 -2.160 H17 KLP 46 KLP H18 H18 H 0 1 N N N -14.913 -6.274 -10.486 -7.436 2.003 2.104 H18 KLP 47 KLP H19 H19 H 0 1 N N N -16.800 -5.164 -21.813 2.643 -3.290 0.039 H19 KLP 48 KLP H20 H20 H 0 1 N N N -18.841 -4.755 -24.859 5.929 -4.125 0.046 H20 KLP 49 KLP H21 H21 H 0 1 N N N -19.203 -3.708 -23.445 4.395 -3.984 0.938 H21 KLP 50 KLP H22 H22 H 0 1 N N N -17.559 -4.403 -23.651 4.389 -4.018 -0.842 H22 KLP 51 # # 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 KLP C29 O28 SING N N 1 KLP O28 C27 SING N N 2 KLP O4 S2 DOUB N N 3 KLP C27 C26 DOUB N N 4 KLP C27 C6 SING N N 5 KLP N5 S2 SING N N 6 KLP N5 C6 SING N N 7 KLP C26 C25 SING N N 8 KLP S2 O3 DOUB N N 9 KLP S2 C1 SING N N 10 KLP C6 C7 DOUB N N 11 KLP C25 C11 DOUB N N 12 KLP C25 C8 SING N N 13 KLP C7 C8 SING N N 14 KLP N12 C11 SING N N 15 KLP N12 N13 DOUB N N 16 KLP C11 C10 SING N N 17 KLP C8 C9 DOUB N N 18 KLP N13 C14 SING N N 19 KLP C10 C9 SING N N 20 KLP C10 C14 DOUB N N 21 KLP C14 N15 SING N N 22 KLP N15 C16 SING N N 23 KLP C16 C17 SING N N 24 KLP C19 C18 SING N N 25 KLP C17 C18 DOUB Y N 26 KLP C17 C23 SING Y N 27 KLP C24 C23 SING N N 28 KLP C18 C20 SING Y N 29 KLP C23 C22 DOUB Y N 30 KLP C20 C21 DOUB Y N 31 KLP C22 C21 SING Y N 32 KLP C1 H1 SING N N 33 KLP C1 H2 SING N N 34 KLP C1 H3 SING N N 35 KLP C7 H4 SING N N 36 KLP C16 H5 SING N N 37 KLP C16 H6 SING N N 38 KLP C19 H7 SING N N 39 KLP C19 H8 SING N N 40 KLP C19 H9 SING N N 41 KLP C21 H10 SING N N 42 KLP C24 H11 SING N N 43 KLP C24 H12 SING N N 44 KLP C24 H13 SING N N 45 KLP N5 H14 SING N N 46 KLP C9 H15 SING N N 47 KLP N15 H16 SING N N 48 KLP C20 H17 SING N N 49 KLP C22 H18 SING N N 50 KLP C26 H19 SING N N 51 KLP C29 H20 SING N N 52 KLP C29 H21 SING N N 53 KLP C29 H22 SING N N 54 # # 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 KLP SMILES ACDLabs 12.01 "CS(=O)(=O)NC4=CC3=CC=1C(N=NC=1NCc2c(cccc2C)C)=C3C=C4OC" KLP InChI InChI 1.03 "InChI=1S/C21H22N4O3S/c1-12-6-5-7-13(2)17(12)11-22-21-16-8-14-9-18(25-29(4,26)27)19(28-3)10-15(14)20(16)23-24-21/h5-10,25H,11H2,1-4H3,(H,22,24)" KLP InChIKey InChI 1.03 YLMQFWXDIVNPGV-UHFFFAOYSA-N KLP SMILES_CANONICAL CACTVS 3.385 "COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C" KLP SMILES CACTVS 3.385 "COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C" KLP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C" KLP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C" # # 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 KLP "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide" KLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[(2,6-dimethylphenyl)methylamino]-7-methoxy-indeno[1,2-c]pyrazol-6-yl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KLP "Create component" 2019-01-02 RCSB KLP "Initial release" 2019-03-13 RCSB ##