data_7CS # _chem_comp.id 7CS _chem_comp.name "(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 285.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CS _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 ? _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 7CS C12 C12 C 0 1 Y N N 13.837 -1.316 10.856 -1.467 0.164 -0.241 C12 7CS 1 7CS O4 O4 O 0 1 N N N 12.216 -2.319 12.162 -0.538 -1.967 -0.134 O4 7CS 2 7CS C8 C8 C 0 1 N N N 16.468 -5.417 16.368 5.266 1.076 0.844 C8 7CS 3 7CS C9 C9 C 0 1 N N N 13.340 -2.288 11.716 -0.343 -0.778 -0.298 C9 7CS 4 7CS C11 C11 C 0 1 Y N N 13.187 -0.235 10.346 -1.409 1.517 -0.410 C11 7CS 5 7CS O3 O3 O 0 1 N N N 14.245 -3.238 12.076 0.905 -0.326 -0.531 O3 7CS 6 7CS C7 C7 C 0 1 N N N 16.143 -2.944 14.390 2.276 0.969 0.964 C7 7CS 7 7CS C6 C6 C 0 1 N N N 16.813 -4.002 13.542 2.601 1.380 -0.487 C6 7CS 8 7CS N1 N1 N 0 1 N N N 15.668 -4.983 15.189 4.382 0.014 0.345 N1 7CS 9 7CS C5 C5 C 0 1 N N R 16.149 -5.354 13.787 3.729 0.419 -0.928 C5 7CS 10 7CS C4 C4 C 0 1 N N N 14.906 -5.491 12.938 3.071 -0.837 -1.522 C4 7CS 11 7CS C1 C1 C 0 1 N N S 15.047 -3.592 15.238 3.237 -0.204 1.268 C1 7CS 12 7CS C2 C2 C 0 1 N N N 13.720 -3.697 14.509 2.543 -1.505 0.834 C2 7CS 13 7CS C3 C3 C 0 1 N N N 13.897 -4.322 13.053 1.968 -1.314 -0.573 C3 7CS 14 7CS C13 C13 C 0 1 Y N N 17.656 -0.357 8.873 -5.571 -0.026 0.374 C13 7CS 15 7CS N14 N14 N 0 1 Y N N 16.440 0.432 8.849 -4.890 1.076 0.145 N14 7CS 16 7CS C15 C15 C 0 1 Y N N 15.254 -0.022 9.504 -3.577 1.058 -0.042 C15 7CS 17 7CS C16 C16 C 0 1 Y N N 15.177 -1.222 10.302 -2.883 -0.163 0.002 C16 7CS 18 7CS C17 C17 C 0 1 Y N N 16.423 -2.004 10.365 -3.582 -1.344 0.242 C17 7CS 19 7CS C18 C18 C 0 1 Y N N 17.685 -1.604 9.625 -4.950 -1.264 0.430 C18 7CS 20 7CS N10 N10 N 0 1 Y N N 14.010 0.588 9.578 -2.651 2.046 -0.293 N10 7CS 21 7CS H81 1H8 H 0 1 N N N 17.523 -5.524 16.076 4.683 1.980 1.023 H81 7CS 22 7CS H82 2H8 H 0 1 N N N 16.383 -4.665 17.166 5.731 0.754 1.776 H82 7CS 23 7CS H83 3H8 H 0 1 N N N 16.089 -6.383 16.732 6.040 1.283 0.105 H83 7CS 24 7CS H11 H11 H 0 1 N N N 12.140 -0.035 10.518 -0.509 2.081 -0.606 H11 7CS 25 7CS H71 1H7 H 0 1 N N N 16.889 -2.475 15.049 2.463 1.799 1.645 H71 7CS 26 7CS H72 2H7 H 0 1 N N N 15.698 -2.178 13.738 1.240 0.640 1.041 H72 7CS 27 7CS H61 1H6 H 0 1 N N N 16.716 -3.734 12.480 1.725 1.254 -1.123 H61 7CS 28 7CS H62 2H6 H 0 1 N N N 17.878 -4.065 13.811 2.948 2.413 -0.520 H62 7CS 29 7CS H5 H5 H 0 1 N N N 16.758 -6.254 13.618 4.428 0.892 -1.618 H5 7CS 30 7CS H41 1H4 H 0 1 N N N 15.226 -5.552 11.887 2.638 -0.597 -2.493 H41 7CS 31 7CS H42 2H4 H 0 1 N N N 14.382 -6.388 13.300 3.819 -1.621 -1.637 H42 7CS 32 7CS H1 H1 H 0 1 N N N 14.824 -3.093 16.192 3.546 -0.222 2.313 H1 7CS 33 7CS H21 1H2 H 0 1 N N N 13.047 -4.343 15.092 3.267 -2.319 0.825 H21 7CS 34 7CS H22 2H2 H 0 1 N N N 13.305 -2.684 14.401 1.737 -1.738 1.529 H22 7CS 35 7CS H3 H3 H 0 1 N N N 12.923 -4.775 12.816 1.567 -2.262 -0.931 H3 7CS 36 7CS H13 H13 H 0 1 N N N 18.533 -0.023 8.338 -6.639 0.035 0.521 H13 7CS 37 7CS H17 H17 H 0 1 N N N 16.439 -2.902 10.965 -3.070 -2.295 0.280 H17 7CS 38 7CS H18 H18 H 0 1 N N N 18.571 -2.220 9.655 -5.528 -2.156 0.619 H18 7CS 39 7CS HN10 HN10 H 0 0 N N N 13.751 1.458 9.158 -2.859 2.990 -0.374 HN10 7CS 40 # 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 7CS C12 C16 SING Y N 1 7CS C12 C11 DOUB Y N 2 7CS C12 C9 SING N N 3 7CS O4 C9 DOUB N N 4 7CS C8 N1 SING N N 5 7CS C8 H81 SING N N 6 7CS C8 H82 SING N N 7 7CS C8 H83 SING N N 8 7CS C9 O3 SING N N 9 7CS C11 N10 SING Y N 10 7CS C11 H11 SING N N 11 7CS O3 C3 SING N N 12 7CS C7 C6 SING N N 13 7CS C7 C1 SING N N 14 7CS C7 H71 SING N N 15 7CS C7 H72 SING N N 16 7CS C6 C5 SING N N 17 7CS C6 H61 SING N N 18 7CS C6 H62 SING N N 19 7CS N1 C5 SING N N 20 7CS N1 C1 SING N N 21 7CS C5 C4 SING N N 22 7CS C5 H5 SING N N 23 7CS C4 C3 SING N N 24 7CS C4 H41 SING N N 25 7CS C4 H42 SING N N 26 7CS C1 C2 SING N N 27 7CS C1 H1 SING N N 28 7CS C2 C3 SING N N 29 7CS C2 H21 SING N N 30 7CS C2 H22 SING N N 31 7CS C3 H3 SING N N 32 7CS C13 N14 DOUB Y N 33 7CS C13 C18 SING Y N 34 7CS C13 H13 SING N N 35 7CS N14 C15 SING Y N 36 7CS C15 N10 SING Y N 37 7CS C15 C16 DOUB Y N 38 7CS C16 C17 SING Y N 39 7CS C17 C18 DOUB Y N 40 7CS C17 H17 SING N N 41 7CS C18 H18 SING N N 42 7CS N10 HN10 SING N N 43 # 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 7CS SMILES ACDLabs 10.04 "O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc3nc4" 7CS SMILES_CANONICAL CACTVS 3.341 "CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34" 7CS SMILES CACTVS 3.341 "CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ncccc34" 7CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4" 7CS SMILES "OpenEye OEToolkits" 1.5.0 "CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccn4" 7CS InChI InChI 1.03 "InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+" 7CS InChIKey InChI 1.03 WQGFCATXRXQKNB-GDNZZTSVSA-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 7CS "SYSTEMATIC NAME" ACDLabs 10.04 "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate" 7CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[5,4-b]pyridine-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CS "Create component" 2007-07-11 RCSB 7CS "Modify descriptor" 2011-06-04 RCSB #