data_1JC # _chem_comp.id 1JC _chem_comp.name "1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-14 _chem_comp.pdbx_modified_date 2013-12-06 _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 540.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JC _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 4IWD _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 1JC C C C 0 1 Y N N -3.565 -8.529 -16.591 3.543 0.949 0.229 C 461 1 1JC C1 C1 C 0 1 Y N N -4.665 -9.276 -17.039 3.908 1.760 -0.851 C1 461 2 1JC N N N 0 1 Y N N -5.912 -9.132 -16.479 3.227 2.837 -1.159 N 461 3 1JC C2 C2 C 0 1 Y N N -6.096 -8.243 -15.464 2.158 3.229 -0.456 C2 461 4 1JC C3 C3 C 0 1 Y N N -5.051 -7.475 -14.934 1.704 2.433 0.618 C3 461 5 1JC C4 C4 C 0 1 Y N N -3.813 -7.668 -15.533 2.418 1.286 0.978 C4 461 6 1JC C5 C5 C 0 1 N N N -7.457 -8.212 -15.057 1.501 4.479 -0.795 C5 461 7 1JC C6 C6 C 0 1 N N N -8.020 -7.169 -14.273 0.201 4.726 -0.812 C6 461 8 1JC C7 C7 C 0 1 Y N N -7.499 -5.992 -13.689 -0.876 3.803 -0.497 C7 461 9 1JC C8 C8 C 0 1 Y N N -6.164 -5.698 -13.468 -0.776 2.899 0.581 C8 461 10 1JC C9 C9 C 0 1 N N N -5.064 -6.517 -13.825 0.478 2.797 1.342 C9 461 11 1JC C10 C10 C 0 1 Y N N -8.403 -4.985 -13.288 -2.048 3.809 -1.271 C10 461 12 1JC C11 C11 C 0 1 Y N N -8.022 -3.761 -12.706 -3.089 2.971 -0.952 C11 461 13 1JC C12 C12 C 0 1 Y N N -6.671 -3.494 -12.482 -3.001 2.113 0.137 C12 461 14 1JC C13 C13 C 0 1 Y N N -5.790 -4.460 -12.872 -1.857 2.073 0.901 C13 461 15 1JC C14 C14 C 0 1 N N N -6.127 -2.215 -11.861 -4.165 1.220 0.483 C14 461 16 1JC S S S 0 1 N N N -5.684 -1.262 -13.302 -3.996 -0.360 -0.392 S 461 17 1JC N15 N15 N 0 1 N N N -5.361 0.260 -12.641 -5.324 -1.234 0.072 N15 461 18 1JC O O O 0 1 N N N -3.982 -6.301 -13.198 0.500 3.010 2.541 O 461 19 1JC O16 O16 O 0 1 N N N -4.302 -1.862 -13.858 -4.169 -0.176 -1.791 O16 461 20 1JC O17 O17 O 0 1 N N N -6.929 -1.165 -14.287 -2.894 -1.098 0.119 O17 461 21 1JC C18 C18 C 0 1 Y N N -2.215 -8.627 -17.188 4.338 -0.257 0.567 C18 461 22 1JC C19 C19 C 0 1 Y N N -1.983 -9.219 -18.401 5.459 -0.692 -0.080 C19 461 23 1JC N20 N20 N 0 1 Y N N -0.643 -9.138 -18.636 5.878 -1.813 0.540 N20 461 24 1JC N21 N21 N 0 1 Y N N 0.008 -8.508 -17.665 5.001 -2.083 1.597 N21 461 25 1JC C22 C22 C 0 1 Y N N -0.938 -8.204 -16.784 4.079 -1.158 1.619 C22 461 26 1JC C23 C23 C 0 1 N N N -3.946 0.550 -12.271 -6.666 -0.783 -0.303 C23 461 27 1JC C24 C24 C 0 1 Y N N -3.870 1.337 -10.967 -7.650 -1.905 -0.094 C24 461 28 1JC N25 N25 N 0 1 Y N N -2.667 1.844 -10.635 -7.821 -2.806 -1.042 N25 461 29 1JC C26 C26 C 0 1 Y N N -2.499 2.591 -9.478 -8.671 -3.805 -0.903 C26 461 30 1JC C27 C27 C 0 1 Y N N -3.557 2.811 -8.607 -9.418 -3.942 0.252 C27 461 31 1JC C28 C28 C 0 1 Y N N -4.832 2.272 -8.946 -9.265 -3.013 1.270 C28 461 32 1JC C29 C29 C 0 1 Y N N -4.988 1.540 -10.117 -8.358 -1.981 1.090 C29 461 33 1JC C30 C30 C 0 1 N N N 0.080 -9.638 -19.826 7.050 -2.611 0.172 C30 461 34 1JC C31 C31 C 0 1 N N N 1.118 -10.695 -19.363 8.300 -2.018 0.828 C31 461 35 1JC C32 C32 C 0 1 N N N 2.201 -11.033 -20.405 9.529 -2.818 0.391 C32 461 36 1JC N33 N33 N 0 1 N N N 2.768 -9.842 -21.112 9.652 -2.769 -1.072 N33 461 37 1JC C34 C34 C 0 1 N N N 1.869 -8.688 -21.479 8.484 -3.376 -1.724 C34 461 38 1JC C35 C35 C 0 1 N N N 0.791 -8.373 -20.449 7.225 -2.592 -1.349 C35 461 39 1JC H1 H1 H 0 1 N N N -4.528 -9.982 -17.845 4.771 1.494 -1.444 H1 461 40 1JC H2 H2 H 0 1 N N N -2.978 -7.103 -15.144 2.105 0.677 1.814 H2 461 41 1JC H3 H3 H 0 1 N N N -8.099 -9.026 -15.360 2.147 5.301 -1.064 H3 461 42 1JC H4 H4 H 0 1 N N N -9.074 -7.305 -14.082 -0.092 5.727 -1.091 H4 461 43 1JC H5 H5 H 0 1 N N N -9.457 -5.165 -13.438 -2.131 4.474 -2.118 H5 461 44 1JC H6 H6 H 0 1 N N N -8.772 -3.033 -12.434 -3.986 2.979 -1.554 H6 461 45 1JC H7 H7 H 0 1 N N N -4.737 -4.273 -12.718 -1.795 1.404 1.747 H7 461 46 1JC H8 H8 H 0 1 N N N -5.249 -2.419 -11.231 -4.178 1.040 1.558 H8 461 47 1JC H9 H9 H 0 1 N N N -6.895 -1.703 -11.264 -5.095 1.703 0.184 H9 461 48 1JC H10 H10 H 0 1 N N N -5.645 0.946 -13.311 -5.213 -2.044 0.594 H10 461 49 1JC H11 H11 H 0 1 N N N -2.722 -9.666 -19.049 5.924 -0.223 -0.934 H11 461 50 1JC H12 H12 H 0 1 N N N -0.746 -7.687 -15.856 3.263 -1.092 2.324 H12 461 51 1JC H13 H13 H 0 1 N N N -3.405 -0.400 -12.150 -6.949 0.069 0.315 H13 461 52 1JC H14 H14 H 0 1 N N N -3.478 1.139 -13.074 -6.669 -0.487 -1.353 H14 461 53 1JC H15 H15 H 0 1 N N N -1.529 3.008 -9.251 -8.785 -4.524 -1.701 H15 461 54 1JC H16 H16 H 0 1 N N N -3.418 3.375 -7.697 -10.113 -4.762 0.359 H16 461 55 1JC H17 H17 H 0 1 N N N -5.677 2.432 -8.293 -9.836 -3.095 2.183 H17 461 56 1JC H18 H18 H 0 1 N N N -5.952 1.129 -10.378 -8.209 -1.242 1.864 H18 461 57 1JC H19 H19 H 0 1 N N N -0.612 -10.078 -20.559 6.913 -3.638 0.511 H19 461 58 1JC H20 H20 H 0 1 N N N 0.578 -11.621 -19.118 8.415 -0.978 0.520 H20 461 59 1JC H21 H21 H 0 1 N N N 1.618 -10.312 -18.461 8.200 -2.067 1.912 H21 461 60 1JC H22 H22 H 0 1 N N N 1.758 -11.702 -21.158 10.422 -2.390 0.845 H22 461 61 1JC H23 H23 H 0 1 N N N 3.023 -11.552 -19.891 9.420 -3.855 0.711 H23 461 62 1JC H24 H24 H 0 1 N N N 3.172 -10.176 -21.964 10.507 -3.209 -1.378 H24 461 63 1JC H26 H26 H 0 1 N N N 2.495 -7.792 -21.606 8.619 -3.352 -2.805 H26 461 64 1JC H27 H27 H 0 1 N N N 1.374 -8.928 -22.432 8.380 -4.409 -1.393 H27 461 65 1JC H28 H28 H 0 1 N N N 1.256 -7.804 -19.630 6.356 -3.052 -1.821 H28 461 66 1JC H29 H29 H 0 1 N N N 0.023 -7.754 -20.936 7.322 -1.561 -1.692 H29 461 67 # 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 1JC C34 N33 SING N N 1 1JC C34 C35 SING N N 2 1JC N33 C32 SING N N 3 1JC C35 C30 SING N N 4 1JC C32 C31 SING N N 5 1JC C30 C31 SING N N 6 1JC C30 N20 SING N N 7 1JC N20 C19 SING Y N 8 1JC N20 N21 SING Y N 9 1JC C19 C18 DOUB Y N 10 1JC N21 C22 DOUB Y N 11 1JC C18 C22 SING Y N 12 1JC C18 C SING N N 13 1JC C1 C DOUB Y N 14 1JC C1 N SING Y N 15 1JC C C4 SING Y N 16 1JC N C2 DOUB Y N 17 1JC C4 C3 DOUB Y N 18 1JC C2 C5 SING N N 19 1JC C2 C3 SING Y N 20 1JC C5 C6 DOUB N N 21 1JC C3 C9 SING N N 22 1JC O17 S DOUB N N 23 1JC C6 C7 SING N N 24 1JC O16 S DOUB N N 25 1JC C9 C8 SING N N 26 1JC C9 O DOUB N N 27 1JC C7 C8 DOUB Y N 28 1JC C7 C10 SING Y N 29 1JC C8 C13 SING Y N 30 1JC S N15 SING N N 31 1JC S C14 SING N N 32 1JC C10 C11 DOUB Y N 33 1JC C13 C12 DOUB Y N 34 1JC C11 C12 SING Y N 35 1JC N15 C23 SING N N 36 1JC C12 C14 SING N N 37 1JC C23 C24 SING N N 38 1JC C24 N25 DOUB Y N 39 1JC C24 C29 SING Y N 40 1JC N25 C26 SING Y N 41 1JC C29 C28 DOUB Y N 42 1JC C26 C27 DOUB Y N 43 1JC C28 C27 SING Y N 44 1JC C1 H1 SING N N 45 1JC C4 H2 SING N N 46 1JC C5 H3 SING N N 47 1JC C6 H4 SING N N 48 1JC C10 H5 SING N N 49 1JC C11 H6 SING N N 50 1JC C13 H7 SING N N 51 1JC C14 H8 SING N N 52 1JC C14 H9 SING N N 53 1JC N15 H10 SING N N 54 1JC C19 H11 SING N N 55 1JC C22 H12 SING N N 56 1JC C23 H13 SING N N 57 1JC C23 H14 SING N N 58 1JC C26 H15 SING N N 59 1JC C27 H16 SING N N 60 1JC C28 H17 SING N N 61 1JC C29 H18 SING N N 62 1JC C30 H19 SING N N 63 1JC C31 H20 SING N N 64 1JC C31 H21 SING N N 65 1JC C32 H22 SING N N 66 1JC C32 H23 SING N N 67 1JC N33 H24 SING N N 68 1JC C34 H26 SING N N 69 1JC C34 H27 SING N N 70 1JC C35 H28 SING N N 71 1JC C35 H29 SING N N 72 # 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 1JC SMILES ACDLabs 12.01 "O=S(=O)(NCc1ncccc1)Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5" 1JC InChI InChI 1.03 "InChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2" 1JC InChIKey InChI 1.03 GVFOWLBJJRVCFI-UHFFFAOYSA-N 1JC SMILES_CANONICAL CACTVS 3.370 "O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6" 1JC SMILES CACTVS 3.370 "O=C1c2cc(C[S](=O)(=O)NCc3ccccn3)ccc2C=Cc4ncc(cc14)c5cnn(c5)C6CCNCC6" 1JC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" 1JC SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)CNS(=O)(=O)Cc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" # 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 1JC "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide" 1JC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridin-9-yl]-N-(pyridin-2-ylmethyl)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 1JC "Create component" 2013-02-14 RCSB 1JC "Initial release" 2013-12-11 RCSB #