data_M6W # _chem_comp.id M6W _chem_comp.name "(3~{S})-~{N}-methylpyrrolidine-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 128.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6W _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 6T0X _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 M6W C01 C1 C 0 1 N N N 0.976 -4.237 4.824 3.335 -0.399 -0.156 C01 M6W 1 M6W C03 C2 C 0 1 N N N 1.172 -1.795 4.537 1.009 0.275 0.114 C03 M6W 2 M6W C04 C3 C 0 1 N N S 0.897 -0.509 3.719 -0.400 0.010 0.577 C04 M6W 3 M6W C05 C4 C 0 1 N N N 2.187 0.540 3.908 -0.995 -1.211 -0.156 C05 M6W 4 M6W C07 C5 C 0 1 N N N 0.130 1.652 3.850 -2.713 0.444 0.086 C07 M6W 5 M6W C08 C6 C 0 1 N N N -0.146 0.126 4.216 -1.344 1.166 0.154 C08 M6W 6 M6W N02 N1 N 0 1 N N N 0.697 -3.058 4.037 1.965 -0.657 0.295 N02 M6W 7 M6W N06 N2 N 0 1 N N N 1.707 1.773 3.788 -2.406 -0.899 -0.451 N06 M6W 8 M6W O09 O1 O 0 1 N N N 1.770 -1.756 5.561 1.283 1.328 -0.422 O09 M6W 9 M6W H1 H1 H 0 1 N N N 0.556 -5.121 4.322 3.336 -0.226 -1.232 H1 M6W 10 M6W H2 H2 H 0 1 N N N 2.064 -4.358 4.930 3.725 0.481 0.355 H2 M6W 11 M6W H3 H3 H 0 1 N N N 0.520 -4.129 5.819 3.961 -1.261 0.074 H3 M6W 12 M6W H4 H4 H 0 1 N N N 0.800 -0.754 2.651 -0.431 -0.136 1.657 H4 M6W 13 M6W H5 H5 H 0 1 N N N 2.640 0.406 4.901 -0.452 -1.386 -1.085 H5 M6W 14 M6W H6 H6 H 0 1 N N N 2.943 0.352 3.132 -0.933 -2.093 0.482 H6 M6W 15 M6W H7 H7 H 0 1 N N N -0.280 2.317 4.625 -3.149 0.364 1.082 H7 M6W 16 M6W H8 H8 H 0 1 N N N -0.317 1.904 2.877 -3.390 0.976 -0.581 H8 M6W 17 M6W H9 H9 H 0 1 N N N -1.078 -0.227 3.750 -1.356 1.956 0.905 H9 M6W 18 M6W H10 H10 H 0 1 N N N -0.206 -0.011 5.306 -1.063 1.562 -0.823 H10 M6W 19 M6W H11 H11 H 0 1 N N N 0.192 -3.117 3.176 1.746 -1.500 0.723 H11 M6W 20 M6W H12 H12 H 0 1 N N N 1.989 2.169 2.914 -3.020 -1.595 -0.056 H12 M6W 21 # # 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 M6W C04 C05 SING N N 1 M6W C04 C08 SING N N 2 M6W C04 C03 SING N N 3 M6W N06 C07 SING N N 4 M6W N06 C05 SING N N 5 M6W C07 C08 SING N N 6 M6W N02 C03 SING N N 7 M6W N02 C01 SING N N 8 M6W C03 O09 DOUB N N 9 M6W C01 H1 SING N N 10 M6W C01 H2 SING N N 11 M6W C01 H3 SING N N 12 M6W C04 H4 SING N N 13 M6W C05 H5 SING N N 14 M6W C05 H6 SING N N 15 M6W C07 H7 SING N N 16 M6W C07 H8 SING N N 17 M6W C08 H9 SING N N 18 M6W C08 H10 SING N N 19 M6W N02 H11 SING N N 20 M6W N06 H12 SING N N 21 # # 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 M6W InChI InChI 1.03 "InChI=1S/C6H12N2O/c1-7-6(9)5-2-3-8-4-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1" M6W InChIKey InChI 1.03 BVOWXWSHDIGNRE-YFKPBYRVSA-N M6W SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H]1CCNC1" M6W SMILES CACTVS 3.385 "CNC(=O)[CH]1CCNC1" M6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@H]1CCNC1" M6W SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)C1CCNC1" # _pdbx_chem_comp_identifier.comp_id M6W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-~{N}-methylpyrrolidine-3-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 M6W "Create component" 2019-10-03 EBI M6W "Initial release" 2020-03-04 RCSB ##