data_RYP # _chem_comp.id RYP _chem_comp.name "~{N}-methyl-1-pyridin-4-yl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-02 _chem_comp.pdbx_modified_date 2020-04-17 _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 122.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYP _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 5R55 _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 RYP C01 C1 C 0 1 N N N 14.748 19.633 6.431 3.674 0.015 0.239 C01 RYP 1 RYP C03 C2 C 0 1 N N N 14.037 19.316 8.737 1.440 0.023 -0.694 C03 RYP 2 RYP C04 C3 C 0 1 Y N N 14.557 20.297 9.869 -0.026 0.012 -0.346 C04 RYP 3 RYP C05 C4 C 0 1 Y N N 15.455 19.882 10.796 -0.711 -1.184 -0.196 C05 RYP 4 RYP C06 C5 C 0 1 Y N N 15.884 20.798 11.768 -2.056 -1.155 0.124 C06 RYP 5 RYP C08 C6 C 0 1 Y N N 14.575 22.408 10.901 -2.065 1.149 0.156 C08 RYP 6 RYP C09 C7 C 0 1 Y N N 14.107 21.566 9.896 -0.721 1.198 -0.162 C09 RYP 7 RYP N02 N1 N 0 1 N N N 15.089 19.086 7.687 2.236 0.005 0.540 N02 RYP 8 RYP N07 N2 N 0 1 Y N N 15.430 22.016 11.774 -2.686 -0.008 0.285 N07 RYP 9 RYP H1 H1 H 0 1 N N N 15.555 19.431 5.711 4.240 0.002 1.171 H1 RYP 10 RYP H2 H2 H 0 1 N N N 13.814 19.175 6.073 3.927 -0.864 -0.352 H2 RYP 11 RYP H3 H3 H 0 1 N N N 14.609 20.720 6.530 3.921 0.916 -0.323 H3 RYP 12 RYP H4 H4 H 0 1 N N N 13.147 19.756 8.263 1.678 -0.857 -1.292 H4 RYP 13 RYP H5 H5 H 0 1 N N N 13.770 18.352 9.194 1.671 0.923 -1.263 H5 RYP 14 RYP H6 H6 H 0 1 N N N 15.831 18.870 10.786 -0.201 -2.127 -0.327 H6 RYP 15 RYP H7 H7 H 0 1 N N N 16.597 20.489 12.518 -2.596 -2.082 0.242 H7 RYP 16 RYP H8 H8 H 0 1 N N N 14.207 23.422 10.947 -2.614 2.068 0.296 H8 RYP 17 RYP H9 H9 H 0 1 N N N 13.402 21.921 9.158 -0.218 2.148 -0.267 H9 RYP 18 RYP H10 H10 H 0 1 N N N 15.221 18.101 7.580 1.993 -0.786 1.117 H10 RYP 19 # # 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 RYP C01 N02 SING N N 1 RYP N02 C03 SING N N 2 RYP C03 C04 SING N N 3 RYP C04 C09 DOUB Y N 4 RYP C04 C05 SING Y N 5 RYP C09 C08 SING Y N 6 RYP C05 C06 DOUB Y N 7 RYP C08 N07 DOUB Y N 8 RYP C06 N07 SING Y N 9 RYP C01 H1 SING N N 10 RYP C01 H2 SING N N 11 RYP C01 H3 SING N N 12 RYP C03 H4 SING N N 13 RYP C03 H5 SING N N 14 RYP C05 H6 SING N N 15 RYP C06 H7 SING N N 16 RYP C08 H8 SING N N 17 RYP C09 H9 SING N N 18 RYP N02 H10 SING N N 19 # # 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 RYP InChI InChI 1.03 "InChI=1S/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3" RYP InChIKey InChI 1.03 DNBWGFKLIBQQSL-UHFFFAOYSA-N RYP SMILES_CANONICAL CACTVS 3.385 CNCc1ccncc1 RYP SMILES CACTVS 3.385 CNCc1ccncc1 RYP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CNCc1ccncc1 RYP SMILES "OpenEye OEToolkits" 2.0.6 CNCc1ccncc1 # _pdbx_chem_comp_identifier.comp_id RYP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-methyl-1-pyridin-4-yl-methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RYP "Create component" 2020-03-02 RCSB RYP "Initial release" 2020-04-22 RCSB ##