data_1R7 # _chem_comp.id 1R7 _chem_comp.name "N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2013-08-09 _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 482.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1R7 _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 4KFP _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 1R7 C4 C4 C 0 1 Y N N 15.555 4.844 0.043 0.406 -2.760 1.245 C4 LIG 1 1R7 C5 C5 C 0 1 Y N N 16.321 5.696 0.809 -0.966 -2.708 1.403 C5 LIG 2 1R7 C6 C6 C 0 1 Y N N 16.186 7.069 0.684 -1.795 -2.926 0.319 C6 LIG 3 1R7 C7 C7 C 0 1 N N N 17.069 7.966 1.519 -3.291 -2.869 0.491 C7 LIG 4 1R7 C13 C13 C 0 1 Y N N 14.981 9.133 6.764 -6.863 1.789 -0.047 C13 LIG 5 1R7 C15 C15 C 0 1 Y N N 14.124 9.454 8.964 -7.529 4.076 -0.438 C15 LIG 6 1R7 C17 C17 C 0 1 Y N N 13.127 10.553 7.192 -5.256 3.581 -0.622 C17 LIG 7 1R7 C24 C24 C 0 1 N N N 15.230 4.602 -4.046 4.687 -1.317 -0.824 C24 LIG 8 1R7 C28 C28 C 0 1 N N N 14.145 2.381 -3.801 2.769 -0.451 0.517 C28 LIG 9 1R7 C1 C1 C 0 1 Y N N 15.290 7.592 -0.239 -1.252 -3.195 -0.924 C1 LIG 10 1R7 C2 C2 C 0 1 Y N N 14.519 6.734 -1.008 0.120 -3.248 -1.081 C2 LIG 11 1R7 C3 C3 C 0 1 Y N N 14.648 5.355 -0.869 0.949 -3.024 0.002 C3 LIG 12 1R7 N8 N8 N 0 1 N N N 16.661 8.164 2.908 -3.758 -1.500 0.260 N8 LIG 13 1R7 C9 C9 C 0 1 N N N 15.648 9.007 3.144 -5.070 -1.209 0.361 C9 LIG 14 1R7 O10 O10 O 0 1 N N N 15.113 9.544 2.203 -5.866 -2.082 0.642 O10 LIG 15 1R7 N11 N11 N 0 1 Y N N 15.240 9.251 4.391 -5.499 0.051 0.149 N11 LIG 16 1R7 C12 C12 C 0 1 Y N N 15.808 8.662 5.611 -6.802 0.450 0.222 C12 LIG 17 1R7 C14 C14 C 0 1 Y N N 15.045 8.856 8.124 -7.904 2.809 -0.132 C14 LIG 18 1R7 N16 N16 N 0 1 Y N N 13.206 10.269 8.480 -6.261 4.415 -0.660 N16 LIG 19 1R7 C18 C18 C 0 1 Y N N 14.005 9.995 6.289 -5.470 2.223 -0.310 C18 LIG 20 1R7 C19 C19 C 0 1 Y N N 14.148 10.144 4.798 -4.693 1.100 -0.170 C19 LIG 21 1R7 S20 S20 S 0 1 N N N 13.691 4.221 -1.829 2.699 -3.091 -0.199 S20 LIG 22 1R7 O21 O21 O 0 1 N N N 13.306 3.219 -0.893 3.186 -3.438 1.090 O21 LIG 23 1R7 O22 O22 O 0 1 N N N 12.703 4.979 -2.509 2.891 -3.954 -1.311 O22 LIG 24 1R7 C23 C23 C 0 1 N N N 14.834 3.519 -3.048 3.171 -1.392 -0.622 C23 LIG 25 1R7 C25 C25 C 0 1 N N N 16.144 4.003 -5.123 5.087 0.130 -1.121 C25 LIG 26 1R7 N26 N26 N 0 1 N N N 15.456 2.915 -5.835 4.681 0.990 -0.002 N26 LIG 27 1R7 C27 C27 C 0 1 N N N 15.086 1.840 -4.889 3.224 0.971 0.182 C27 LIG 28 1R7 C29 C29 C 0 1 N N N 16.295 2.387 -6.931 5.171 2.362 -0.188 C29 LIG 29 1R7 C30 C30 C 0 1 N N N 15.556 1.273 -7.681 4.734 3.228 0.997 C30 LIG 30 1R7 C31 C31 C 0 1 N N N 16.406 0.788 -8.866 5.315 4.635 0.833 C31 LIG 31 1R7 O32 O32 O 0 1 N N N 16.725 1.886 -9.730 6.739 4.553 0.738 O32 LIG 32 1R7 C33 C33 C 0 1 N N N 17.471 2.917 -9.084 7.206 3.795 -0.380 C33 LIG 33 1R7 C34 C34 C 0 1 N N N 16.637 3.495 -7.933 6.701 2.354 -0.267 C34 LIG 34 1R7 H1 H1 H 0 1 N N N 15.663 3.775 0.155 1.054 -2.590 2.093 H1 LIG 35 1R7 H2 H2 H 0 1 N N N 17.033 5.290 1.513 -1.391 -2.497 2.373 H2 LIG 36 1R7 H3 H3 H 0 1 N N N 18.079 7.530 1.525 -3.765 -3.539 -0.227 H3 LIG 37 1R7 H4 H4 H 0 1 N N N 17.098 8.953 1.034 -3.553 -3.177 1.503 H4 LIG 38 1R7 H5 H5 H 0 1 N N N 14.156 9.253 10.025 -8.289 4.840 -0.505 H5 LIG 39 1R7 H6 H6 H 0 1 N N N 12.363 11.232 6.842 -4.254 3.937 -0.814 H6 LIG 40 1R7 H7 H7 H 0 1 N N N 15.764 5.407 -3.520 5.192 -1.656 0.080 H7 LIG 41 1R7 H8 H8 H 0 1 N N N 14.326 5.011 -4.520 4.974 -1.954 -1.661 H8 LIG 42 1R7 H9 H9 H 0 1 N N N 13.223 2.757 -4.268 1.686 -0.467 0.638 H9 LIG 43 1R7 H10 H10 H 0 1 N N N 13.897 1.573 -3.097 3.244 -0.776 1.443 H10 LIG 44 1R7 H11 H11 H 0 1 N N N 15.194 8.661 -0.357 -1.900 -3.365 -1.771 H11 LIG 45 1R7 H12 H12 H 0 1 N N N 13.814 7.138 -1.719 0.545 -3.454 -2.053 H12 LIG 46 1R7 H13 H13 H 0 1 N N N 17.122 7.687 3.656 -3.122 -0.802 0.036 H13 LIG 47 1R7 H14 H14 H 0 1 N N N 16.666 8.008 5.665 -7.644 -0.186 0.454 H14 LIG 48 1R7 H15 H15 H 0 1 N N N 15.798 8.188 8.516 -8.941 2.562 0.042 H15 LIG 49 1R7 H16 H16 H 0 1 N N N 13.562 10.783 4.154 -3.620 1.057 -0.290 H16 LIG 50 1R7 H17 H17 H 0 1 N N N 15.714 3.150 -2.501 2.666 -1.090 -1.539 H17 LIG 51 1R7 H18 H18 H 0 1 N N N 17.053 3.606 -4.647 6.167 0.189 -1.251 H18 LIG 52 1R7 H19 H19 H 0 1 N N N 16.420 4.789 -5.842 4.592 0.464 -2.033 H19 LIG 53 1R7 H21 H21 H 0 1 N N N 14.578 1.033 -5.438 2.739 1.301 -0.737 H21 LIG 54 1R7 H22 H22 H 0 1 N N N 15.997 1.445 -4.416 2.953 1.642 0.997 H22 LIG 55 1R7 H23 H23 H 0 1 N N N 17.229 1.979 -6.518 4.761 2.773 -1.111 H23 LIG 56 1R7 H24 H24 H 0 1 N N N 14.596 1.659 -8.054 3.646 3.284 1.026 H24 LIG 57 1R7 H25 H25 H 0 1 N N N 15.371 0.432 -6.996 5.101 2.787 1.925 H25 LIG 58 1R7 H26 H26 H 0 1 N N N 15.842 0.032 -9.432 4.916 5.090 -0.073 H26 LIG 59 1R7 H27 H27 H 0 1 N N N 17.337 0.342 -8.486 5.043 5.244 1.696 H27 LIG 60 1R7 H28 H28 H 0 1 N N N 18.408 2.500 -8.686 6.831 4.239 -1.302 H28 LIG 61 1R7 H29 H29 H 0 1 N N N 17.702 3.713 -9.807 8.296 3.799 -0.391 H29 LIG 62 1R7 H30 H30 H 0 1 N N N 17.213 4.282 -7.424 7.107 1.895 0.635 H30 LIG 63 1R7 H31 H31 H 0 1 N N N 15.707 3.923 -8.335 7.020 1.787 -1.141 H31 LIG 64 # 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 1R7 O32 C33 SING N N 1 1R7 O32 C31 SING N N 2 1R7 C33 C34 SING N N 3 1R7 C31 C30 SING N N 4 1R7 C34 C29 SING N N 5 1R7 C30 C29 SING N N 6 1R7 C29 N26 SING N N 7 1R7 N26 C25 SING N N 8 1R7 N26 C27 SING N N 9 1R7 C25 C24 SING N N 10 1R7 C27 C28 SING N N 11 1R7 C24 C23 SING N N 12 1R7 C28 C23 SING N N 13 1R7 C23 S20 SING N N 14 1R7 O22 S20 DOUB N N 15 1R7 S20 O21 DOUB N N 16 1R7 S20 C3 SING N N 17 1R7 C2 C3 DOUB Y N 18 1R7 C2 C1 SING Y N 19 1R7 C3 C4 SING Y N 20 1R7 C1 C6 DOUB Y N 21 1R7 C4 C5 DOUB Y N 22 1R7 C6 C5 SING Y N 23 1R7 C6 C7 SING N N 24 1R7 C7 N8 SING N N 25 1R7 O10 C9 DOUB N N 26 1R7 N8 C9 SING N N 27 1R7 C9 N11 SING N N 28 1R7 N11 C19 SING Y N 29 1R7 N11 C12 SING Y N 30 1R7 C19 C18 DOUB Y N 31 1R7 C12 C13 DOUB Y N 32 1R7 C18 C13 SING Y N 33 1R7 C18 C17 SING Y N 34 1R7 C13 C14 SING Y N 35 1R7 C17 N16 DOUB Y N 36 1R7 C14 C15 DOUB Y N 37 1R7 N16 C15 SING Y N 38 1R7 C4 H1 SING N N 39 1R7 C5 H2 SING N N 40 1R7 C7 H3 SING N N 41 1R7 C7 H4 SING N N 42 1R7 C15 H5 SING N N 43 1R7 C17 H6 SING N N 44 1R7 C24 H7 SING N N 45 1R7 C24 H8 SING N N 46 1R7 C28 H9 SING N N 47 1R7 C28 H10 SING N N 48 1R7 C1 H11 SING N N 49 1R7 C2 H12 SING N N 50 1R7 N8 H13 SING N N 51 1R7 C12 H14 SING N N 52 1R7 C14 H15 SING N N 53 1R7 C19 H16 SING N N 54 1R7 C23 H17 SING N N 55 1R7 C25 H18 SING N N 56 1R7 C25 H19 SING N N 57 1R7 C27 H21 SING N N 58 1R7 C27 H22 SING N N 59 1R7 C29 H23 SING N N 60 1R7 C30 H24 SING N N 61 1R7 C30 H25 SING N N 62 1R7 C31 H26 SING N N 63 1R7 C31 H27 SING N N 64 1R7 C33 H28 SING N N 65 1R7 C33 H29 SING N N 66 1R7 C34 H30 SING N N 67 1R7 C34 H31 SING N N 68 # 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 1R7 SMILES ACDLabs 12.01 "O=C(n2cc1ccncc1c2)NCc3ccc(cc3)S(=O)(=O)C5CCN(C4CCOCC4)CC5" 1R7 InChI InChI 1.03 "InChI=1S/C25H30N4O4S/c30-25(29-17-20-5-10-26-16-21(20)18-29)27-15-19-1-3-23(4-2-19)34(31,32)24-6-11-28(12-7-24)22-8-13-33-14-9-22/h1-5,10,16-18,22,24H,6-9,11-15H2,(H,27,30)" 1R7 InChIKey InChI 1.03 MQRGBJFQXJYKOD-UHFFFAOYSA-N 1R7 SMILES_CANONICAL CACTVS 3.370 "O=C(NCc1ccc(cc1)[S](=O)(=O)C2CCN(CC2)C3CCOCC3)n4cc5ccncc5c4" 1R7 SMILES CACTVS 3.370 "O=C(NCc1ccc(cc1)[S](=O)(=O)C2CCN(CC2)C3CCOCC3)n4cc5ccncc5c4" 1R7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)n2cc3ccncc3c2)S(=O)(=O)C4CCN(CC4)C5CCOCC5" 1R7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=O)n2cc3ccncc3c2)S(=O)(=O)C4CCN(CC4)C5CCOCC5" # 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 1R7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide" 1R7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-[1-(oxan-4-yl)piperidin-4-yl]sulfonylphenyl]methyl]pyrrolo[3,4-c]pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1R7 "Create component" 2013-05-03 RCSB 1R7 "Initial release" 2013-08-14 RCSB #