data_5TT # _chem_comp.id 5TT _chem_comp.name "~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-01 _chem_comp.pdbx_modified_date 2016-01-29 _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 204.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TT _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 5F27 _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 5TT CAI C1 C 0 1 N N N 28.190 78.565 8.218 -2.560 -1.130 -0.383 CAI 5TT 1 5TT CAG C2 C 0 1 N N N 28.246 79.695 7.188 -4.034 -1.175 0.026 CAG 5TT 2 5TT CAF C3 C 0 1 N N N 28.288 79.119 5.761 -4.676 0.189 -0.245 CAF 5TT 3 5TT CAH C4 C 0 1 N N N 29.551 78.267 5.688 -3.909 1.266 0.526 CAH 5TT 4 5TT CAJ C5 C 0 1 N N N 29.502 77.138 6.715 -2.438 1.241 0.103 CAJ 5TT 5 5TT NAO N1 N 0 1 N N N 29.385 77.714 8.070 -1.870 -0.084 0.383 NAO 5TT 6 5TT CAN C6 C 0 1 Y N N 29.995 77.082 9.149 -0.497 -0.103 0.132 CAN 5TT 7 5TT CAE C7 C 0 1 Y N N 29.379 77.129 10.392 0.232 -1.268 0.335 CAE 5TT 8 5TT CAC C8 C 0 1 Y N N 29.944 76.434 11.454 1.590 -1.283 0.085 CAC 5TT 9 5TT CAD C9 C 0 1 Y N N 31.121 76.290 8.972 0.143 1.041 -0.328 CAD 5TT 10 5TT CAB C10 C 0 1 Y N N 31.708 75.645 10.054 1.501 1.019 -0.576 CAB 5TT 11 5TT CAM C11 C 0 1 Y N N 31.126 75.712 11.305 2.225 -0.141 -0.366 CAM 5TT 12 5TT CAK C12 C 0 1 N N N 31.793 74.951 12.454 3.707 -0.161 -0.638 CAK 5TT 13 5TT NAL N2 N 0 1 N N N 31.311 75.375 13.776 4.433 0.220 0.581 NAL 5TT 14 5TT CAA C13 C 0 1 N N N 32.070 74.590 14.753 5.885 0.211 0.353 CAA 5TT 15 5TT H1 H1 H 0 1 N N N 28.166 78.992 9.231 -2.097 -2.095 -0.178 H1 5TT 16 5TT H2 H2 H 0 1 N N N 27.286 77.961 8.053 -2.485 -0.910 -1.448 H2 5TT 17 5TT H3 H3 H 0 1 N N N 29.149 80.299 7.362 -4.549 -1.941 -0.554 H3 5TT 18 5TT H4 H4 H 0 1 N N N 27.354 80.329 7.297 -4.110 -1.410 1.087 H4 5TT 19 5TT H5 H5 H 0 1 N N N 28.332 79.932 5.022 -4.634 0.405 -1.312 H5 5TT 20 5TT H6 H6 H 0 1 N N N 27.398 78.500 5.572 -5.715 0.174 0.084 H6 5TT 21 5TT H7 H7 H 0 1 N N N 29.637 77.835 4.680 -4.334 2.245 0.304 H7 5TT 22 5TT H8 H8 H 0 1 N N N 30.426 78.901 5.891 -3.983 1.071 1.596 H8 5TT 23 5TT H9 H9 H 0 1 N N N 28.633 76.495 6.513 -2.364 1.450 -0.964 H9 5TT 24 5TT H10 H10 H 0 1 N N N 30.423 76.541 6.648 -1.887 1.998 0.661 H10 5TT 25 5TT H11 H11 H 0 1 N N N 28.472 77.699 10.532 -0.263 -2.161 0.688 H11 5TT 26 5TT H12 H12 H 0 1 N N N 29.456 76.454 12.417 2.158 -2.189 0.243 H12 5TT 27 5TT H13 H13 H 0 1 N N N 31.544 76.174 7.985 -0.422 1.947 -0.491 H13 5TT 28 5TT H14 H14 H 0 1 N N N 32.623 75.089 9.916 1.999 1.908 -0.933 H14 5TT 29 5TT H15 H15 H 0 1 N N N 31.585 73.878 12.332 4.007 -1.165 -0.940 H15 5TT 30 5TT H16 H16 H 0 1 N N N 32.879 75.122 12.405 3.940 0.544 -1.436 H16 5TT 31 5TT H17 H17 H 0 1 N N N 31.478 76.352 13.910 4.126 1.120 0.918 H17 5TT 32 5TT H19 H19 H 0 1 N N N 31.753 74.864 15.770 6.200 -0.789 0.058 H19 5TT 33 5TT H20 H20 H 0 1 N N N 31.884 73.519 14.587 6.133 0.919 -0.438 H20 5TT 34 5TT H21 H21 H 0 1 N N N 33.144 74.798 14.636 6.398 0.498 1.271 H21 5TT 35 # 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 5TT CAH CAF SING N N 1 5TT CAH CAJ SING N N 2 5TT CAF CAG SING N N 3 5TT CAJ NAO SING N N 4 5TT CAG CAI SING N N 5 5TT NAO CAI SING N N 6 5TT NAO CAN SING N N 7 5TT CAD CAN DOUB Y N 8 5TT CAD CAB SING Y N 9 5TT CAN CAE SING Y N 10 5TT CAB CAM DOUB Y N 11 5TT CAE CAC DOUB Y N 12 5TT CAM CAC SING Y N 13 5TT CAM CAK SING N N 14 5TT CAK NAL SING N N 15 5TT NAL CAA SING N N 16 5TT CAI H1 SING N N 17 5TT CAI H2 SING N N 18 5TT CAG H3 SING N N 19 5TT CAG H4 SING N N 20 5TT CAF H5 SING N N 21 5TT CAF H6 SING N N 22 5TT CAH H7 SING N N 23 5TT CAH H8 SING N N 24 5TT CAJ H9 SING N N 25 5TT CAJ H10 SING N N 26 5TT CAE H11 SING N N 27 5TT CAC H12 SING N N 28 5TT CAD H13 SING N N 29 5TT CAB H14 SING N N 30 5TT CAK H15 SING N N 31 5TT CAK H16 SING N N 32 5TT NAL H17 SING N N 33 5TT CAA H19 SING N N 34 5TT CAA H20 SING N N 35 5TT CAA H21 SING N N 36 # 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 5TT InChI InChI 1.03 "InChI=1S/C13H20N2/c1-14-11-12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,14H,2-4,9-11H2,1H3" 5TT InChIKey InChI 1.03 ABHBNGLDUNAXSR-UHFFFAOYSA-N 5TT SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc(cc1)N2CCCCC2" 5TT SMILES CACTVS 3.385 "CNCc1ccc(cc1)N2CCCCC2" 5TT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCCCC2" 5TT SMILES "OpenEye OEToolkits" 2.0.4 "CNCc1ccc(cc1)N2CCCCC2" # 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 5TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-1-(4-piperidin-1-ylphenyl)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 5TT "Create component" 2015-12-01 EBI 5TT "Initial release" 2016-02-03 RCSB #