data_91B # _chem_comp.id 91B _chem_comp.name "1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FRAGMENT CC35913" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 205.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91B _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 4ABG _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 91B C11 C11 C 0 1 Y N N -21.694 1.693 14.207 -2.114 -2.109 -0.305 C11 91B 1 91B C10 C10 C 0 1 Y N N -20.780 1.324 15.161 -3.103 -1.147 -0.405 C10 91B 2 91B C12 C12 C 0 1 Y N N -22.658 2.640 14.499 -0.808 -1.736 -0.061 C12 91B 3 91B C8 C8 C 0 1 Y N N -21.744 2.833 16.688 -1.481 0.571 -0.017 C8 91B 4 91B C9 C9 C 0 1 Y N N -20.793 1.855 16.436 -2.786 0.191 -0.261 C9 91B 5 91B C7 C7 C 0 1 Y N N -22.674 3.234 15.755 -0.486 -0.393 0.084 C7 91B 6 91B C3 C3 C 0 1 N N N -23.461 4.840 17.373 1.717 -1.185 0.399 C3 91B 7 91B C5 C5 C 0 1 N N N -24.109 5.000 14.884 1.307 0.941 -0.684 C5 91B 8 91B C2 C2 C 0 1 N N N -24.706 5.700 17.653 3.137 -0.732 0.749 C2 91B 9 91B C6 C6 C 0 1 N N N -25.414 5.639 15.301 2.727 1.393 -0.334 C6 91B 10 91B C15 C15 C 0 1 N N N -26.242 7.398 16.824 4.998 0.621 -0.006 C15 91B 11 91B C13 C13 C 0 1 N N N -19.727 1.353 17.408 -3.866 1.236 -0.371 C13 91B 12 91B N4 N4 N 0 1 N N N -23.668 4.193 16.049 0.835 -0.012 0.331 N4 91B 13 91B N1 N1 N 0 1 N N N -25.134 6.500 16.475 3.609 0.220 -0.266 N1 91B 14 91B N14 N14 N 0 1 N N N -19.205 2.461 18.226 -4.446 1.483 0.956 N14 91B 15 91B H11 H11 H 0 1 N N N -21.660 1.243 13.226 -2.366 -3.154 -0.414 H11 91B 16 91B H10 H10 H 0 1 N N N -20.025 0.594 14.907 -4.124 -1.442 -0.596 H10 91B 17 91B H12 H12 H 0 1 N N N -23.393 2.916 13.757 -0.036 -2.488 0.017 H12 91B 18 91B H8 H8 H 0 1 N N N -21.756 3.302 17.661 -1.234 1.617 0.095 H8 91B 19 91B H131 H131 H 0 0 N N N -20.170 0.594 18.069 -3.439 2.161 -0.759 H131 91B 20 91B H132 H132 H 0 0 N N N -18.900 0.905 16.837 -4.645 0.884 -1.048 H132 91B 21 91B H31C H31C H 0 0 N N N -22.562 5.474 17.347 1.725 -1.691 -0.566 H31C 91B 22 91B H32C H32C H 0 0 N N N -23.348 4.074 18.154 1.354 -1.869 1.166 H32C 91B 23 91B H21C H21C H 0 0 N N N -25.533 5.036 17.945 3.134 -0.250 1.727 H21C 91B 24 91B H22C H22C H 0 0 N N N -24.478 6.388 18.480 3.799 -1.598 0.772 H22C 91B 25 91B H51C H51C H 0 0 N N N -24.261 4.355 14.006 0.645 1.806 -0.707 H51C 91B 26 91B H52C H52C H 0 0 N N N -23.362 5.772 14.647 1.310 0.459 -1.662 H52C 91B 27 91B H61C H61C H 0 0 N N N -25.815 6.247 14.477 3.090 2.077 -1.101 H61C 91B 28 91B H62C H62C H 0 0 N N N -26.143 4.861 15.571 2.719 1.899 0.632 H62C 91B 29 91B H151 H151 H 0 0 N N N -26.539 7.977 15.937 5.641 -0.260 -0.027 H151 91B 30 91B H152 H152 H 0 0 N N N -27.098 6.804 17.177 5.323 1.325 -0.771 H152 91B 31 91B H153 H153 H 0 0 N N N -25.920 8.086 17.620 5.063 1.094 0.974 H153 91B 32 91B H141 H141 H 0 0 N N N -18.510 2.113 18.855 -3.733 1.749 1.618 H141 91B 33 91B H142 H142 H 0 0 N N N -18.798 3.153 17.629 -5.173 2.181 0.909 H142 91B 34 # # 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 91B C11 C10 SING Y N 1 91B C11 C12 DOUB Y N 2 91B C10 C9 DOUB Y N 3 91B C12 C7 SING Y N 4 91B C8 C9 SING Y N 5 91B C8 C7 DOUB Y N 6 91B C9 C13 SING N N 7 91B C7 N4 SING N N 8 91B C3 C2 SING N N 9 91B C3 N4 SING N N 10 91B C5 C6 SING N N 11 91B C5 N4 SING N N 12 91B C2 N1 SING N N 13 91B C6 N1 SING N N 14 91B C15 N1 SING N N 15 91B C13 N14 SING N N 16 91B C11 H11 SING N N 17 91B C10 H10 SING N N 18 91B C12 H12 SING N N 19 91B C8 H8 SING N N 20 91B C13 H131 SING N N 21 91B C13 H132 SING N N 22 91B C3 H31C SING N N 23 91B C3 H32C SING N N 24 91B C2 H21C SING N N 25 91B C2 H22C SING N N 26 91B C5 H51C SING N N 27 91B C5 H52C SING N N 28 91B C6 H61C SING N N 29 91B C6 H62C SING N N 30 91B C15 H151 SING N N 31 91B C15 H152 SING N N 32 91B C15 H153 SING N N 33 91B N14 H141 SING N N 34 91B N14 H142 SING N N 35 # # 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 91B SMILES ACDLabs 12.01 "c2c(N1CCN(C)CC1)cc(cc2)CN" 91B InChI InChI 1.03 "InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3" 91B InChIKey InChI 1.03 VKTLTRIKVYJVOX-UHFFFAOYSA-N 91B SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cccc(CN)c2" 91B SMILES CACTVS 3.385 "CN1CCN(CC1)c2cccc(CN)c2" 91B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2cccc(c2)CN" 91B SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2cccc(c2)CN" # # 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 91B "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine" 91B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[3-(4-methylpiperazin-1-yl)phenyl]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 91B "Create component" 2011-12-08 EBI 91B "Modify descriptor" 2014-09-05 RCSB 91B "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 91B _pdbx_chem_comp_synonyms.name "FRAGMENT CC35913" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##