data_MA0 # _chem_comp.id MA0 _chem_comp.name "(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-11-07 _chem_comp.pdbx_modified_date 2012-01-05 _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 202.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MA0 _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 2C64 _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 MA0 C13 C13 C 0 1 N N N 21.484 123.757 18.308 4.865 1.260 0.431 C13 MA0 1 MA0 C12 C12 C 0 1 N N N 20.327 124.323 18.687 3.794 0.826 -0.228 C12 MA0 2 MA0 C11 C11 C 0 1 N N N 19.943 124.713 20.053 2.716 0.138 0.495 C11 MA0 3 MA0 N10 N10 N 1 1 N N N 18.804 125.219 20.344 1.673 -0.285 -0.147 N10 MA0 4 MA0 C9 C9 C 0 1 N N R 18.529 125.601 21.743 0.598 -0.972 0.573 C9 MA0 5 MA0 C1 C1 C 0 1 N N N 17.522 124.638 22.382 0.408 -2.399 0.018 C1 MA0 6 MA0 C2 C2 C 0 1 N N N 16.586 125.475 23.240 -1.117 -2.604 0.145 C2 MA0 7 MA0 C3 C3 C 0 1 Y N N 16.992 126.892 22.967 -1.709 -1.212 0.088 C3 MA0 8 MA0 C8 C8 C 0 1 Y N N 17.912 126.946 22.012 -0.724 -0.274 0.334 C8 MA0 9 MA0 C7 C7 C 0 1 Y N N 18.379 128.110 21.558 -1.037 1.074 0.332 C7 MA0 10 MA0 C4 C4 C 0 1 Y N N 16.318 127.970 23.427 -3.009 -0.800 -0.160 C4 MA0 11 MA0 C5 C5 C 0 1 Y N N 16.799 129.174 23.026 -3.325 0.543 -0.163 C5 MA0 12 MA0 C6 C6 C 0 1 Y N N 17.648 129.206 21.918 -2.337 1.486 0.084 C6 MA0 13 MA0 O6 O6 O 0 1 N N N 17.770 130.335 21.185 -2.644 2.810 0.084 O6 MA0 14 MA0 C10 C10 C 0 1 N N N 17.950 125.373 19.422 1.569 -0.077 -1.594 C10 MA0 15 MA0 H131 1H13 H 0 0 N N N 21.772 123.465 17.284 4.942 1.107 1.498 H131 MA0 16 MA0 H132 2H13 H 0 0 N N N 22.224 123.564 19.103 5.659 1.762 -0.100 H132 MA0 17 MA0 H12 H12 H 0 1 N N N 19.587 124.516 17.892 3.717 0.979 -1.294 H12 MA0 18 MA0 H11 H11 H 0 1 N N N 20.673 124.562 20.866 2.793 -0.016 1.561 H11 MA0 19 MA0 H9 H9 H 0 1 N N N 19.484 125.536 22.315 0.821 -1.008 1.639 H9 MA0 20 MA0 H1C1 1H1C H 0 0 N N N 18.008 123.808 22.946 0.720 -2.454 -1.025 H1C1 MA0 21 MA0 H1C2 2H1C H 0 0 N N N 16.985 124.008 21.635 0.948 -3.126 0.624 H1C2 MA0 22 MA0 H2C1 1H2C H 0 0 N N N 16.592 125.200 24.321 -1.488 -3.207 -0.683 H2C1 MA0 23 MA0 H2C2 2H2C H 0 0 N N N 15.504 125.270 23.066 -1.356 -3.078 1.097 H2C2 MA0 24 MA0 H7 H7 H 0 1 N N N 19.290 128.162 20.939 -0.267 1.806 0.524 H7 MA0 25 MA0 H4 H4 H 0 1 N N N 15.437 127.874 24.084 -3.778 -1.534 -0.353 H4 MA0 26 MA0 H5 H5 H 0 1 N N N 16.527 130.100 23.560 -4.339 0.860 -0.357 H5 MA0 27 MA0 H6 H6 H 0 1 N N N 17.261 131.097 21.435 -2.555 3.234 -0.781 H6 MA0 28 MA0 H101 1H10 H 0 0 N N N 16.958 125.814 19.676 2.010 -0.927 -2.116 H101 MA0 29 MA0 H102 2H10 H 0 0 N N N 17.789 124.394 18.913 0.520 0.017 -1.873 H102 MA0 30 MA0 H103 3H10 H 0 0 N N N 18.410 125.971 18.601 2.101 0.834 -1.869 H103 MA0 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 MA0 C13 C12 DOUB N N 1 MA0 C13 H131 SING N N 2 MA0 C13 H132 SING N N 3 MA0 C12 C11 SING N N 4 MA0 C12 H12 SING N N 5 MA0 C11 N10 DOUB N E 6 MA0 C11 H11 SING N N 7 MA0 N10 C9 SING N N 8 MA0 N10 C10 SING N N 9 MA0 C9 C1 SING N N 10 MA0 C9 C8 SING N N 11 MA0 C9 H9 SING N N 12 MA0 C1 C2 SING N N 13 MA0 C1 H1C1 SING N N 14 MA0 C1 H1C2 SING N N 15 MA0 C2 C3 SING N N 16 MA0 C2 H2C1 SING N N 17 MA0 C2 H2C2 SING N N 18 MA0 C3 C8 DOUB Y N 19 MA0 C3 C4 SING Y N 20 MA0 C8 C7 SING Y N 21 MA0 C7 C6 DOUB Y N 22 MA0 C7 H7 SING N N 23 MA0 C4 C5 DOUB Y N 24 MA0 C4 H4 SING N N 25 MA0 C5 C6 SING Y N 26 MA0 C5 H5 SING N N 27 MA0 C6 O6 SING N N 28 MA0 O6 H6 SING N N 29 MA0 C10 H101 SING N N 30 MA0 C10 H102 SING N N 31 MA0 C10 H103 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 MA0 SMILES ACDLabs 10.04 "Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2" MA0 InChI InChI 1.03 "InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1" MA0 InChIKey InChI 1.03 ORDHHPNCLHHGNQ-SJWLEHQBSA-O MA0 SMILES_CANONICAL CACTVS 3.385 "C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12" MA0 SMILES CACTVS 3.385 "C[N+](=CC=C)[CH]1CCc2ccc(O)cc12" MA0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C/[N+](=C\C=C)/[C@@H]1CCc2c1cc(cc2)O" MA0 SMILES "OpenEye OEToolkits" 1.7.5 "C[N+](=CC=C)C1CCc2c1cc(cc2)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 MA0 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium" MA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-methyl-prop-2-enylidene-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 MA0 "Create component" 2005-11-07 EBI MA0 "Modify descriptor" 2011-06-04 RCSB MA0 "Modify descriptor" 2012-01-05 RCSB MA0 "Modify coordinates" 2012-01-05 RCSB #