data_NM2 # _chem_comp.id NM2 _chem_comp.name 3-CARBOXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-09-10 _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 146.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NM2 _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 2WSX _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 NM2 N1 N1 N 1 1 N N N 36.181 -19.927 -25.635 2.228 -0.004 0.000 N1 NM2 1 NM2 C8 C8 C 0 1 N N N 37.541 -19.767 -26.167 2.229 0.845 1.199 C8 NM2 2 NM2 O4 O4 O 0 1 N N N 31.029 -17.168 -25.531 -3.921 -0.535 0.000 O4 NM2 3 NM2 C5 C5 C 0 1 N N N 31.877 -17.700 -24.782 -2.701 0.025 -0.000 C5 NM2 4 NM2 O7 O7 O 0 1 N N N 31.568 -18.412 -23.802 -2.588 1.228 -0.001 O7 NM2 5 NM2 C6 C6 C 0 1 N N N 33.341 -17.470 -25.073 -1.471 -0.847 0.001 C6 NM2 6 NM2 C2 C2 C 0 1 N N N 35.500 -18.626 -25.632 1.027 -0.850 0.001 C2 NM2 7 NM2 C9 C9 C 0 1 N N N 36.251 -20.446 -24.262 2.229 0.844 -1.200 C9 NM2 8 NM2 C10 C10 C 0 1 N N N 35.433 -20.870 -26.477 3.426 -0.853 0.001 C10 NM2 9 NM2 C3 C3 C 0 1 N N N 34.048 -18.813 -25.209 -0.221 0.035 -0.000 C3 NM2 10 NM2 H21C H21C H 0 0 N N N 36.004 -17.950 -24.925 1.026 -1.480 -0.889 H21C NM2 11 NM2 H22C H22C H 0 0 N N N 35.534 -18.192 -26.642 1.026 -1.479 0.891 H22C NM2 12 NM2 H81C H81C H 0 0 N N N 37.503 -19.727 -27.266 2.228 0.216 2.089 H81C NM2 13 NM2 H82C H82C H 0 0 N N N 37.978 -18.834 -25.781 3.120 1.473 1.199 H82C NM2 14 NM2 H83C H83C H 0 0 N N N 38.160 -20.620 -25.853 1.340 1.476 1.199 H83C NM2 15 NM2 H91C H91C H 0 0 N N N 36.268 -21.546 -24.286 1.340 1.474 -1.200 H91C NM2 16 NM2 H92C H92C H 0 0 N N N 37.166 -20.075 -23.776 3.120 1.472 -1.200 H92C NM2 17 NM2 H93C H93C H 0 0 N N N 35.371 -20.106 -23.696 2.228 0.214 -2.089 H93C NM2 18 NM2 H101 H101 H 0 0 N N N 35.246 -20.415 -27.461 3.425 -1.483 -0.889 H101 NM2 19 NM2 H102 H102 H 0 0 N N N 36.019 -21.792 -26.605 4.317 -0.225 0.000 H102 NM2 20 NM2 H103 H103 H 0 0 N N N 34.473 -21.109 -25.996 3.425 -1.482 0.891 H103 NM2 21 NM2 H31C H31C H 0 0 N N N 33.529 -19.415 -25.970 -0.220 0.664 -0.890 H31C NM2 22 NM2 H32C H32C H 0 0 N N N 34.029 -19.320 -24.233 -0.220 0.665 0.890 H32C NM2 23 NM2 H4 H4 H 0 1 N N N 30.156 -17.394 -25.232 -4.679 0.065 -0.000 H4 NM2 24 NM2 H61C H61C H 0 0 N N N 33.444 -16.904 -26.011 -1.472 -1.476 0.891 H61C NM2 25 NM2 H62C H62C H 0 0 N N N 33.794 -16.899 -24.249 -1.472 -1.477 -0.889 H62C NM2 26 # 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 NM2 N1 C2 SING N N 1 NM2 N1 C8 SING N N 2 NM2 N1 C9 SING N N 3 NM2 N1 C10 SING N N 4 NM2 C2 C3 SING N N 5 NM2 O4 C5 SING N N 6 NM2 C5 O7 DOUB N N 7 NM2 C5 C6 SING N N 8 NM2 C6 C3 SING N N 9 NM2 C2 H21C SING N N 10 NM2 C2 H22C SING N N 11 NM2 C8 H81C SING N N 12 NM2 C8 H82C SING N N 13 NM2 C8 H83C SING N N 14 NM2 C9 H91C SING N N 15 NM2 C9 H92C SING N N 16 NM2 C9 H93C SING N N 17 NM2 C10 H101 SING N N 18 NM2 C10 H102 SING N N 19 NM2 C10 H103 SING N N 20 NM2 C3 H31C SING N N 21 NM2 C3 H32C SING N N 22 NM2 O4 H4 SING N N 23 NM2 C6 H61C SING N N 24 NM2 C6 H62C SING N N 25 # 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 NM2 SMILES ACDLabs 10.04 "O=C(O)CCC[N+](C)(C)C" NM2 SMILES_CANONICAL CACTVS 3.352 "C[N+](C)(C)CCCC(O)=O" NM2 SMILES CACTVS 3.352 "C[N+](C)(C)CCCC(O)=O" NM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCC(=O)O" NM2 SMILES "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCC(=O)O" NM2 InChI InChI 1.03 "InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1" NM2 InChIKey InChI 1.03 JHPNVNIEXXLNTR-UHFFFAOYSA-O # 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 NM2 "SYSTEMATIC NAME" ACDLabs 10.04 3-carboxy-N,N,N-trimethylpropan-1-aminium NM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4-hydroxy-4-oxo-butyl)-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NM2 "Create component" 2009-09-10 EBI NM2 "Modify descriptor" 2011-06-04 RCSB #