data_46S # _chem_comp.id 46S _chem_comp.name "1-(6-methylpyrimidin-4-yl)azepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 191.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46S _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y3P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 46S C4 C4 C 0 1 Y N N -0.269 2.546 10.414 2.487 1.645 -0.304 C4 46S 1 46S N1 N1 N 0 1 Y N N -0.236 3.701 9.744 3.342 0.645 -0.225 N1 46S 2 46S N2 N2 N 0 1 N N N -3.614 1.570 10.728 -0.656 0.081 0.338 N2 46S 3 46S C C C 0 1 N N N -1.440 5.457 8.589 3.920 -1.719 0.130 C 46S 4 46S C1 C1 C 0 1 Y N N -1.434 4.182 9.379 2.930 -0.586 0.043 C1 46S 5 46S N N N 0 1 Y N N -1.327 1.810 10.765 1.194 1.469 -0.121 N 46S 6 46S C3 C3 C 0 1 Y N N -2.505 2.311 10.396 0.704 0.262 0.147 C3 46S 7 46S C2 C2 C 0 1 Y N N -2.606 3.514 9.696 1.584 -0.818 0.242 C2 46S 8 46S H1 H1 H 0 1 N N N 0.692 2.153 10.713 2.857 2.636 -0.519 H1 46S 9 46S H12 H12 H 0 1 N N N -0.406 5.799 8.435 4.041 -2.172 -0.854 H12 46S 10 46S H13 H13 H 0 1 N N N -1.917 5.281 7.613 4.881 -1.337 0.474 H13 46S 11 46S H14 H14 H 0 1 N N N -2.002 6.226 9.139 3.555 -2.468 0.832 H14 46S 12 46S H15 H15 H 0 1 N N N -3.568 3.912 9.410 1.220 -1.811 0.461 H15 46S 13 46S C7 C6 C 0 1 N N N ? ? ? -1.345 1.290 0.210 C7 46S 14 46S C5 C5 C 0 1 N N N ? ? ? -2.823 1.156 0.640 C5 46S 15 46S C8 C8 C 0 1 N N N ? ? ? -3.595 0.476 -0.461 C8 46S 16 46S C9 C9 C 0 1 N N N ? ? ? -3.677 -1.052 -0.271 C9 46S 17 46S C10 C10 C 0 1 N N N ? ? ? -2.340 -1.645 0.204 C10 46S 18 46S C11 C11 C 0 1 N N N ? ? ? -1.168 -1.016 -0.507 C11 46S 19 46S H2 H2 H 0 1 N N N ? ? ? -0.861 2.043 0.832 H2 46S 20 46S H3 H3 H 0 1 N N N ? ? ? -1.306 1.612 -0.831 H3 46S 21 46S H4 H4 H 0 1 N N N ? ? ? -2.885 0.561 1.550 H4 46S 22 46S H5 H5 H 0 1 N N N ? ? ? -3.241 2.146 0.821 H5 46S 23 46S H6 H6 H 0 1 N N N ? ? ? -4.606 0.882 -0.486 H6 46S 24 46S H7 H7 H 0 1 N N N ? ? ? -3.110 0.687 -1.414 H7 46S 25 46S H8 H8 H 0 1 N N N ? ? ? -4.447 -1.277 0.467 H8 46S 26 46S H9 H9 H 0 1 N N N ? ? ? -3.952 -1.513 -1.220 H9 46S 27 46S H10 H10 H 0 1 N N N ? ? ? -2.238 -1.478 1.276 H10 46S 28 46S H11 H11 H 0 1 N N N ? ? ? -2.338 -2.718 0.011 H11 46S 29 46S H16 H16 H 0 1 N N N ? ? ? -1.492 -0.619 -1.469 H16 46S 30 46S H17 H17 H 0 1 N N N ? ? ? -0.387 -1.760 -0.659 H17 46S 31 # 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 46S C C1 SING N N 1 46S C1 C2 DOUB Y N 2 46S C1 N1 SING Y N 3 46S C2 C3 SING Y N 4 46S N1 C4 DOUB Y N 5 46S C3 N2 SING N N 6 46S C3 N DOUB Y N 7 46S C4 N SING Y N 8 46S C4 H1 SING N N 9 46S C H12 SING N N 10 46S C H13 SING N N 11 46S C H14 SING N N 12 46S C2 H15 SING N N 13 46S N2 C7 SING N N 14 46S C7 C5 SING N N 15 46S C5 C8 SING N N 16 46S C8 C9 SING N N 17 46S C9 C10 SING N N 18 46S C10 C11 SING N N 19 46S C11 N2 SING N N 20 46S C7 H2 SING N N 21 46S C7 H3 SING N N 22 46S C5 H4 SING N N 23 46S C5 H5 SING N N 24 46S C8 H6 SING N N 25 46S C8 H7 SING N N 26 46S C9 H8 SING N N 27 46S C9 H9 SING N N 28 46S C10 H10 SING N N 29 46S C10 H11 SING N N 30 46S C11 H16 SING N N 31 46S C11 H17 SING N N 32 # 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 46S SMILES ACDLabs 12.01 "n1c(cc(nc1)C)N2CCCCCC2" 46S InChI InChI 1.03 "InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3" 46S InChIKey InChI 1.03 JCQNRSJJJIDBPG-UHFFFAOYSA-N 46S SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ncn1)N2CCCCCC2" 46S SMILES CACTVS 3.385 "Cc1cc(ncn1)N2CCCCCC2" 46S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ncn1)N2CCCCCC2" 46S SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ncn1)N2CCCCCC2" # 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 46S "SYSTEMATIC NAME" ACDLabs 12.01 "1-(6-methylpyrimidin-4-yl)azepane" 46S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(6-methylpyrimidin-4-yl)azepane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46S "Create component" 2015-02-11 EBI 46S "Initial release" 2016-02-17 RCSB #