data_07H # _chem_comp.id 07H _chem_comp.name "[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-26 _chem_comp.pdbx_modified_date 2011-10-14 _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 400.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 07H _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 3TVW _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 07H C1 C1 C 0 1 Y N N 6.875 32.515 17.653 5.917 -0.769 0.426 C1 07H 1 07H C4 C4 C 0 1 Y N N 7.770 33.461 17.145 6.443 -2.037 0.208 C4 07H 2 07H C8 C8 C 0 1 Y N N 7.370 34.299 16.112 7.711 -2.167 -0.324 C8 07H 3 07H C10 C10 C 0 1 Y N N 6.085 34.189 15.586 8.458 -1.043 -0.630 C10 07H 4 07H C6 C6 C 0 1 Y N N 5.190 33.244 16.080 7.951 0.222 -0.398 C6 07H 5 07H C2 C2 C 0 1 Y N N 5.575 32.387 17.112 6.685 0.368 0.138 C2 07H 6 07H O5 O5 O 0 1 N N N 4.695 31.464 17.595 6.168 1.596 0.403 O5 07H 7 07H C9 C9 C 0 1 N N N 5.342 30.261 18.014 4.759 1.761 0.252 C9 07H 8 07H C7 C7 C 0 1 N N N 6.539 30.489 18.912 4.016 0.632 0.917 C7 07H 9 07H C3 C3 C 0 1 N N N 7.285 31.590 18.737 4.562 -0.578 0.985 C3 07H 10 07H C26 C26 C 0 1 N N N 6.904 29.491 19.983 2.650 0.875 1.505 C26 07H 11 07H N23 N23 N 0 1 N N N 5.913 29.466 21.067 1.635 0.765 0.449 N23 07H 12 07H C22 C22 C 0 1 N N N 6.395 28.455 22.023 1.462 -0.632 0.029 C22 07H 13 07H C21 C21 C 0 1 N N N 5.411 28.336 23.195 0.535 -0.685 -1.189 C21 07H 14 07H N19 N19 N 0 1 N N N 5.257 29.665 23.818 -0.711 0.024 -0.860 N19 07H 15 07H C25 C25 C 0 1 N N N 4.936 30.791 22.916 -0.613 1.382 -0.303 C25 07H 16 07H C24 C24 C 0 1 N N N 5.927 30.780 21.738 0.359 1.353 0.881 C24 07H 17 07H C18 C18 C 0 1 N N N 5.419 29.837 25.155 -1.911 -0.555 -1.062 C18 07H 18 07H O20 O20 O 0 1 N N N 5.664 28.887 25.871 -1.973 -1.712 -1.431 O20 07H 19 07H C14 C14 C 0 1 Y N N 5.243 31.160 25.800 -3.152 0.216 -0.836 C14 07H 20 07H C13 C13 C 0 1 Y N N 6.239 32.152 25.769 -3.179 1.589 -1.090 C13 07H 21 07H C12 C12 C 0 1 Y N N 6.012 33.377 26.383 -4.338 2.310 -0.878 C12 07H 22 07H C11 C11 C 0 1 Y N N 4.811 33.628 27.037 -5.476 1.680 -0.415 C11 07H 23 07H C15 C15 C 0 1 Y N N 3.816 32.639 27.076 -5.462 0.308 -0.156 C15 07H 24 07H C16 C16 C 0 1 Y N N 4.032 31.416 26.446 -4.299 -0.427 -0.373 C16 07H 25 07H C17 C17 C 0 1 Y N N 2.517 32.844 27.768 -6.683 -0.365 0.340 C17 07H 26 07H N27 N27 N 0 1 Y N N 1.902 33.991 27.981 -6.812 -1.690 0.633 N27 07H 27 07H N28 N28 N 0 1 Y N N 0.690 33.718 28.638 -8.125 -1.903 1.071 N28 07H 28 07H C29 C29 C 0 1 Y N N 0.601 32.382 28.833 -8.763 -0.761 1.045 C29 07H 29 07H C30 C30 C 0 1 Y N N 1.711 31.817 28.310 -7.887 0.228 0.596 C30 07H 30 07H H1 H1 H 0 1 N N N 8.767 33.540 17.553 5.864 -2.914 0.454 H1 07H 31 07H H2 H2 H 0 1 N N N 8.055 35.035 15.717 8.121 -3.151 -0.501 H2 07H 32 07H H3 H3 H 0 1 N N N 5.779 34.845 14.785 9.446 -1.155 -1.053 H3 07H 33 07H H4 H4 H 0 1 N N N 4.196 33.174 15.664 8.542 1.094 -0.635 H4 07H 34 07H H5 H5 H 0 1 N N N 4.610 29.657 18.570 4.457 2.705 0.705 H5 07H 35 07H H6 H6 H 0 1 N N N 5.687 29.730 17.115 4.511 1.778 -0.809 H6 07H 36 07H H7 H7 H 0 1 N N N 8.145 31.794 19.357 4.028 -1.401 1.437 H7 07H 37 07H H8 H8 H 0 1 N N N 6.956 28.490 19.529 2.451 0.134 2.280 H8 07H 38 07H H9 H9 H 0 1 N N N 7.881 29.768 20.405 2.614 1.874 1.940 H9 07H 39 07H H11 H11 H 0 1 N N N 6.476 27.483 21.515 2.431 -1.056 -0.233 H11 07H 40 07H H12 H12 H 0 1 N N N 7.382 28.755 22.405 1.023 -1.206 0.845 H12 07H 41 07H H13 H13 H 0 1 N N N 4.436 27.982 22.828 1.018 -0.200 -2.038 H13 07H 42 07H H14 H14 H 0 1 N N N 5.799 27.621 23.935 0.311 -1.723 -1.435 H14 07H 43 07H H15 H15 H 0 1 N N N 5.022 31.741 23.464 -0.240 2.065 -1.066 H15 07H 44 07H H16 H16 H 0 1 N N N 3.909 30.682 22.538 -1.596 1.711 0.035 H16 07H 45 07H H17 H17 H 0 1 N N N 6.940 30.982 22.116 -0.064 0.752 1.686 H17 07H 46 07H H18 H18 H 0 1 N N N 5.638 31.558 21.016 0.530 2.369 1.237 H18 07H 47 07H H19 H19 H 0 1 N N N 7.177 31.962 25.269 -2.293 2.087 -1.452 H19 07H 48 07H H20 H20 H 0 1 N N N 6.775 34.141 26.352 -4.353 3.372 -1.075 H20 07H 49 07H H21 H21 H 0 1 N N N 4.644 34.582 27.514 -6.378 2.250 -0.251 H21 07H 50 07H H22 H22 H 0 1 N N N 3.259 30.662 26.457 -4.285 -1.489 -0.179 H22 07H 51 07H H23 H23 H 0 1 N N N 2.239 34.896 27.721 -6.119 -2.364 0.553 H23 07H 52 07H H24 H24 H 0 1 N N N -0.211 31.861 29.319 -9.794 -0.608 1.327 H24 07H 53 07H H25 H25 H 0 1 N N N 1.943 30.762 28.307 -8.119 1.275 0.472 H25 07H 54 # 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 07H C10 C6 DOUB Y N 1 07H C10 C8 SING Y N 2 07H C6 C2 SING Y N 3 07H C8 C4 DOUB Y N 4 07H C2 O5 SING N N 5 07H C2 C1 DOUB Y N 6 07H C4 C1 SING Y N 7 07H O5 C9 SING N N 8 07H C1 C3 SING N N 9 07H C9 C7 SING N N 10 07H C3 C7 DOUB N N 11 07H C7 C26 SING N N 12 07H C26 N23 SING N N 13 07H N23 C24 SING N N 14 07H N23 C22 SING N N 15 07H C24 C25 SING N N 16 07H C22 C21 SING N N 17 07H C25 N19 SING N N 18 07H C21 N19 SING N N 19 07H N19 C18 SING N N 20 07H C18 C14 SING N N 21 07H C18 O20 DOUB N N 22 07H C13 C14 DOUB Y N 23 07H C13 C12 SING Y N 24 07H C14 C16 SING Y N 25 07H C12 C11 DOUB Y N 26 07H C16 C15 DOUB Y N 27 07H C11 C15 SING Y N 28 07H C15 C17 SING N N 29 07H C17 N27 SING Y N 30 07H C17 C30 DOUB Y N 31 07H N27 N28 SING Y N 32 07H C30 C29 SING Y N 33 07H N28 C29 DOUB Y N 34 07H C4 H1 SING N N 35 07H C8 H2 SING N N 36 07H C10 H3 SING N N 37 07H C6 H4 SING N N 38 07H C9 H5 SING N N 39 07H C9 H6 SING N N 40 07H C3 H7 SING N N 41 07H C26 H8 SING N N 42 07H C26 H9 SING N N 43 07H C22 H11 SING N N 44 07H C22 H12 SING N N 45 07H C21 H13 SING N N 46 07H C21 H14 SING N N 47 07H C25 H15 SING N N 48 07H C25 H16 SING N N 49 07H C24 H17 SING N N 50 07H C24 H18 SING N N 51 07H C13 H19 SING N N 52 07H C12 H20 SING N N 53 07H C11 H21 SING N N 54 07H C16 H22 SING N N 55 07H N27 H23 SING N N 56 07H C29 H24 SING N N 57 07H C30 H25 SING N N 58 # 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 07H InChI InChI 1.03 "InChI=1S/C24H24N4O2/c29-24(21-6-3-5-19(15-21)22-8-9-25-26-22)28-12-10-27(11-13-28)16-18-14-20-4-1-2-7-23(20)30-17-18/h1-9,14-15H,10-13,16-17H2,(H,25,26)" 07H InChIKey InChI 1.03 WZSVVCINTGQIRF-UHFFFAOYSA-N 07H SMILES_CANONICAL CACTVS 3.370 "O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5" 07H SMILES CACTVS 3.370 "O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5" 07H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=C(CO2)CN3CCN(CC3)C(=O)c4cccc(c4)c5ccn[nH]5" 07H SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=C(CO2)CN3CCN(CC3)C(=O)c4cccc(c4)c5ccn[nH]5" # 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 07H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 07H "Create component" 2011-09-26 RCSB #