data_284 # _chem_comp.id 284 _chem_comp.name "(4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 112.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 284 _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 2rc0 _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 284 N1 N1 N 0 1 N N N 15.133 -3.389 6.106 1.190 -1.023 -0.166 N1 284 1 284 C2 C2 C 0 1 N N N 14.990 -2.473 4.950 0.014 -1.812 0.231 C2 284 2 284 C3 C3 C 0 1 N N N 16.144 -2.646 3.978 -1.235 -1.073 -0.270 C3 284 3 284 C4 C4 C 0 1 N N S 17.497 -2.504 4.695 -1.289 0.303 0.398 C4 284 4 284 C7 C7 C 0 1 N N N 18.619 -2.762 3.692 -2.377 1.147 -0.269 C7 284 5 284 C5 C5 C 0 1 N N N 17.649 -3.497 5.868 0.035 1.001 0.261 C5 284 6 284 C6 C6 C 0 1 N N N 16.335 -3.891 6.560 1.160 0.356 0.004 C6 284 7 284 N7 N7 N 0 1 N N N 16.346 -4.705 7.617 2.344 1.076 -0.100 N7 284 8 284 H1 H1 H 0 1 N N N 14.760 -2.880 6.882 1.974 -1.458 -0.537 H1 284 9 284 H21 H21 H 0 1 N N N 14.047 -2.696 4.430 0.064 -2.802 -0.222 H21 284 10 284 H22 H22 H 0 1 N N N 14.991 -1.437 5.319 -0.020 -1.903 1.316 H22 284 11 284 H31 H31 H 0 1 N N N 16.083 -3.647 3.526 -1.180 -0.953 -1.352 H31 284 12 284 H32 H32 H 0 1 N N N 16.073 -1.865 3.207 -2.126 -1.642 -0.007 H32 284 13 284 H4 H4 H 0 1 N N N 17.550 -1.485 5.105 -1.522 0.182 1.455 H4 284 14 284 H71 H71 H 0 1 N N N 18.198 -2.824 2.678 -3.341 0.650 -0.157 H71 284 15 284 H72 H72 H 0 1 N N N 19.347 -1.939 3.737 -2.418 2.128 0.205 H72 284 16 284 H73 H73 H 0 1 N N N 19.121 -3.709 3.939 -2.149 1.264 -1.328 H73 284 17 284 H5 H5 H 0 1 N N N 18.608 -3.886 6.179 0.068 2.074 0.377 H5 284 18 284 H71A H71A H 0 0 N N N 16.349 -5.656 7.306 3.177 0.616 -0.288 H71A 284 19 284 H72A H72A H 0 0 N N N 17.165 -4.531 8.163 2.338 2.039 0.017 H72A 284 20 # 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 284 N1 C2 SING N N 1 284 N1 C6 SING N N 2 284 C2 C3 SING N N 3 284 C3 C4 SING N N 4 284 C4 C7 SING N N 5 284 C4 C5 SING N N 6 284 C5 C6 DOUB N N 7 284 C6 N7 SING N N 8 284 N1 H1 SING N N 9 284 C2 H21 SING N N 10 284 C2 H22 SING N N 11 284 C3 H31 SING N N 12 284 C3 H32 SING N N 13 284 C4 H4 SING N N 14 284 C7 H71 SING N N 15 284 C7 H72 SING N N 16 284 C7 H73 SING N N 17 284 C5 H5 SING N N 18 284 N7 H71A SING N N 19 284 N7 H72A SING N N 20 # 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 284 SMILES ACDLabs 10.04 "NC1=CC(C)CCN1" 284 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1CCNC(=C1)N" 284 SMILES CACTVS 3.341 "C[CH]1CCNC(=C1)N" 284 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CCNC(=C1)N" 284 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCNC(=C1)N" 284 InChI InChI 1.03 "InChI=1S/C6H12N2/c1-5-2-3-8-6(7)4-5/h4-5,8H,2-3,7H2,1H3/t5-/m0/s1" 284 InChIKey InChI 1.03 XSGKRRZSNPERQU-YFKPBYRVSA-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 284 "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine" 284 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 284 "Create component" 2007-10-24 RCSB 284 "Modify descriptor" 2011-06-04 RCSB #