data_SM7 # _chem_comp.id SM7 _chem_comp.name "6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 380.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SM7 _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 3PSD _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 SM7 C1 C1 C 0 1 Y N N 41.815 29.050 33.243 -0.828 -0.082 -0.059 C1 SM7 1 SM7 C2 C2 C 0 1 Y N N 40.479 29.245 32.882 -1.376 -1.379 0.103 C2 SM7 2 SM7 N3 N3 N 0 1 Y N N 40.190 30.528 32.743 -2.679 -1.253 0.232 N3 SM7 3 SM7 N4 N4 N 0 1 Y N N 41.341 31.190 33.013 -3.000 0.108 0.158 N4 SM7 4 SM7 C5 C5 C 0 1 Y N N 42.369 30.319 33.330 -1.860 0.807 -0.020 C5 SM7 5 SM7 C6 C6 C 0 1 N N N 42.557 27.813 33.508 0.608 0.249 -0.234 C6 SM7 6 SM7 C7 C7 C 0 1 Y N N 39.466 28.215 32.670 -0.616 -2.652 0.123 C7 SM7 7 SM7 C8 C8 C 0 1 Y N N 39.197 27.230 33.645 -1.013 -3.712 0.945 C8 SM7 8 SM7 C9 C9 C 0 1 Y N N 38.190 26.277 33.375 -0.277 -4.879 0.933 C9 SM7 9 SM7 N10 N10 N 0 1 Y N N 37.472 26.285 32.228 0.786 -5.002 0.161 N10 SM7 10 SM7 C11 C11 C 0 1 Y N N 37.717 27.235 31.298 1.194 -4.026 -0.628 C11 SM7 11 SM7 C12 C12 C 0 1 Y N N 38.706 28.225 31.479 0.513 -2.828 -0.682 C12 SM7 12 SM7 C13 C13 C 0 1 N N N 41.349 32.651 32.949 -4.347 0.676 0.257 C13 SM7 13 SM7 C14 C14 C 0 1 N N N 42.706 33.274 33.363 -4.923 0.876 -1.148 C14 SM7 14 SM7 C15 C15 C 0 1 N N N 42.653 34.816 33.458 -6.304 1.526 -1.041 C15 SM7 15 SM7 N16 N16 N 0 1 N N N 41.503 35.281 34.276 -6.186 2.818 -0.353 N16 SM7 16 SM7 C17 C17 C 0 1 N N N 40.181 34.784 33.821 -5.680 2.646 1.015 C17 SM7 17 SM7 C18 C18 C 0 1 N N N 40.149 33.242 33.733 -4.280 2.030 0.969 C18 SM7 18 SM7 C19 C19 C 0 1 N N N 43.360 27.761 34.677 1.232 0.011 -1.456 C19 SM7 19 SM7 C20 C20 C 0 1 N N N 44.112 26.611 35.011 2.573 0.316 -1.630 C20 SM7 20 SM7 C21 C21 C 0 1 N N N 44.023 25.522 34.123 3.303 0.860 -0.589 C21 SM7 21 SM7 C22 C22 C 0 1 N N N 43.237 25.543 32.955 2.680 1.107 0.658 C22 SM7 22 SM7 C23 C23 C 0 1 N N N 42.490 26.699 32.634 1.328 0.803 0.826 C23 SM7 23 SM7 C24 C24 C 0 1 N N N 44.655 24.233 34.180 4.718 1.287 -0.459 C24 SM7 24 SM7 C25 C25 C 0 1 N N N 44.241 23.546 33.080 4.895 1.776 0.864 C25 SM7 25 SM7 C26 C26 C 0 1 N N N 43.288 24.229 32.120 3.688 1.678 1.551 C26 SM7 26 SM7 N27 N27 N 0 1 N N N 45.485 23.597 34.987 5.883 1.403 -1.059 N27 SM7 27 SM7 N28 N28 N 0 1 N N N 45.607 22.398 34.341 6.765 1.904 -0.272 N28 SM7 28 SM7 C29 C29 C 0 1 N N N 44.865 22.312 33.163 6.258 2.163 0.917 C29 SM7 29 SM7 H5 H5 H 0 1 N N N 43.386 30.573 33.590 -1.780 1.880 -0.110 H5 SM7 30 SM7 H8 H8 H 0 1 N N N 39.747 27.206 34.574 -1.881 -3.618 1.580 H8 SM7 31 SM7 H9 H9 H 0 1 N N N 37.986 25.514 34.111 -0.575 -5.703 1.564 H9 SM7 32 SM7 H11 H11 H 0 1 N N N 37.137 27.236 30.387 2.069 -4.170 -1.244 H11 SM7 33 SM7 H12 H12 H 0 1 N N N 38.879 28.976 30.722 0.852 -2.033 -1.331 H12 SM7 34 SM7 H13 H13 H 0 1 N N N 41.224 32.930 31.892 -4.988 -0.002 0.820 H13 SM7 35 SM7 H14 H14 H 0 1 N N N 42.984 32.875 34.350 -4.260 1.522 -1.724 H14 SM7 36 SM7 H14A H14A H 0 0 N N N 43.458 32.999 32.609 -5.012 -0.090 -1.645 H14A SM7 37 SM7 H15 H15 H 0 1 N N N 43.584 35.172 33.924 -6.710 1.682 -2.040 H15 SM7 38 SM7 H15A H15A H 0 0 N N N 42.553 35.228 32.443 -6.970 0.873 -0.476 H15A SM7 39 SM7 HN16 HN16 H 0 0 N N N 41.644 34.960 35.213 -5.605 3.454 -0.876 HN16 SM7 40 SM7 H17 H17 H 0 1 N N N 39.414 35.113 34.538 -5.634 3.617 1.510 H17 SM7 41 SM7 H17A H17A H 0 0 N N N 39.972 35.199 32.824 -6.349 1.988 1.570 H17A SM7 42 SM7 H18 H18 H 0 1 N N N 39.222 32.945 33.220 -3.911 1.888 1.985 H18 SM7 43 SM7 H18A H18A H 0 0 N N N 40.173 32.838 34.756 -3.608 2.694 0.426 H18A SM7 44 SM7 H19 H19 H 0 1 N N N 43.398 28.622 35.328 0.667 -0.414 -2.273 H19 SM7 45 SM7 H20 H20 H 0 1 N N N 44.723 26.570 35.901 3.049 0.127 -2.581 H20 SM7 46 SM7 H23 H23 H 0 1 N N N 41.881 26.733 31.742 0.843 0.991 1.773 H23 SM7 47 SM7 H26 H26 H 0 1 N N N 42.818 23.919 31.198 3.523 1.975 2.576 H26 SM7 48 SM7 H29 H29 H 0 1 N N N 44.794 21.480 32.478 6.778 2.586 1.763 H29 SM7 49 # 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 SM7 C2 C1 SING Y N 1 SM7 C1 C5 DOUB Y N 2 SM7 C1 C6 SING N N 3 SM7 C7 C2 SING Y N 4 SM7 N3 C2 DOUB Y N 5 SM7 N3 N4 SING Y N 6 SM7 C13 N4 SING N N 7 SM7 N4 C5 SING Y N 8 SM7 C5 H5 SING N N 9 SM7 C23 C6 DOUB N N 10 SM7 C6 C19 SING N N 11 SM7 C12 C7 DOUB Y N 12 SM7 C7 C8 SING Y N 13 SM7 C9 C8 DOUB Y N 14 SM7 C8 H8 SING N N 15 SM7 N10 C9 SING Y N 16 SM7 C9 H9 SING N N 17 SM7 C11 N10 DOUB Y N 18 SM7 C11 C12 SING Y N 19 SM7 C11 H11 SING N N 20 SM7 C12 H12 SING N N 21 SM7 C13 C14 SING N N 22 SM7 C13 C18 SING N N 23 SM7 C13 H13 SING N N 24 SM7 C14 C15 SING N N 25 SM7 C14 H14 SING N N 26 SM7 C14 H14A SING N N 27 SM7 C15 N16 SING N N 28 SM7 C15 H15 SING N N 29 SM7 C15 H15A SING N N 30 SM7 C17 N16 SING N N 31 SM7 N16 HN16 SING N N 32 SM7 C18 C17 SING N N 33 SM7 C17 H17 SING N N 34 SM7 C17 H17A SING N N 35 SM7 C18 H18 SING N N 36 SM7 C18 H18A SING N N 37 SM7 C19 C20 DOUB N N 38 SM7 C19 H19 SING N N 39 SM7 C21 C20 SING N N 40 SM7 C20 H20 SING N N 41 SM7 C22 C21 SING N N 42 SM7 C21 C24 DOUB N N 43 SM7 C26 C22 DOUB N N 44 SM7 C23 C22 SING N N 45 SM7 C23 H23 SING N N 46 SM7 C25 C24 SING N N 47 SM7 C24 N27 SING N N 48 SM7 C26 C25 SING N N 49 SM7 C25 C29 DOUB N N 50 SM7 C26 H26 SING N N 51 SM7 N28 N27 DOUB N N 52 SM7 C29 N28 SING N N 53 SM7 C29 H29 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 SM7 SMILES ACDLabs 12.01 "N6=NC=5C(C=C4C=5C=CC(c1cn(nc1c2ccncc2)C3CCNCC3)=C4)=C6" SM7 SMILES_CANONICAL CACTVS 3.370 "C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6" SM7 SMILES CACTVS 3.370 "C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6" SM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5C=C4" SM7 SMILES "OpenEye OEToolkits" 1.7.0 "c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5C=C4" SM7 InChI InChI 1.03 "InChI=1S/C23H20N6/c1-2-20-17(12-18-13-26-27-22(18)20)11-16(1)21-14-29(19-5-9-25-10-6-19)28-23(21)15-3-7-24-8-4-15/h1-4,7-8,11-14,19,25H,5-6,9-10H2" SM7 InChIKey InChI 1.03 INSHJFDTYUIUOG-UHFFFAOYSA-N # 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 SM7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole" SM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-(1-piperidin-4-yl-3-pyridin-4-yl-pyrazol-4-yl)indeno[1,2-c]pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SM7 "Create component" 2010-12-07 RCSB SM7 "Modify aromatic_flag" 2011-06-04 RCSB SM7 "Modify descriptor" 2011-06-04 RCSB #