data_YCN # _chem_comp.id YCN _chem_comp.name "1,4,7,10-tetraazacyclododecane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cyclen _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 172.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YCN _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 3L8Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 YCN C1 C1 C 0 1 N N N 11.100 -34.097 -31.906 1.370 -2.043 -0.396 C1 YCN 1 YCN N1 N1 N 0 1 N N N 11.817 -34.322 -33.185 0.173 -2.402 0.376 N1 YCN 2 YCN C2 C2 C 0 1 N N N 11.361 -32.689 -31.341 2.211 -1.044 0.403 C2 YCN 3 YCN N2 N2 N 0 1 N N N 10.693 -31.544 -31.983 2.399 0.180 -0.387 N2 YCN 4 YCN C3 C3 C 0 1 N N N 11.208 -30.275 -31.431 2.041 1.371 0.394 C3 YCN 5 YCN N3 N3 N 0 1 N N N 13.159 -30.735 -33.009 -0.174 2.415 0.378 N3 YCN 6 YCN C4 C4 C 0 1 N N N 12.560 -29.834 -32.029 1.056 2.228 -0.403 C4 YCN 7 YCN N4 N4 N 0 1 N N N 14.388 -32.788 -34.719 -2.424 -0.164 -0.379 N4 YCN 8 YCN C5 C5 C 0 1 N N N 14.513 -30.578 -33.528 -1.358 2.040 -0.406 C5 YCN 9 YCN C6 C6 C 0 1 N N N 15.185 -31.902 -33.887 -2.215 1.063 0.401 C6 YCN 10 YCN C7 C7 C 0 1 N N N 14.093 -34.172 -34.346 -2.039 -1.352 0.395 C7 YCN 11 YCN C8 C8 C 0 1 N N N 13.286 -34.163 -33.050 -1.047 -2.189 -0.414 C8 YCN 12 YCN H1 H1 H 0 1 N N N 10.020 -34.211 -32.083 1.959 -2.939 -0.592 H1 YCN 13 YCN H1A H1A H 0 1 N N N 11.446 -34.840 -31.173 1.070 -1.591 -1.341 H1A YCN 14 YCN HN1 HN1 H 0 1 N N N 11.627 -35.254 -33.495 0.228 -3.354 0.707 HN1 YCN 15 YCN H2 H2 H 0 1 N N N 11.025 -32.703 -30.294 1.699 -0.801 1.334 H2 YCN 16 YCN H2A H2A H 0 1 N N N 12.443 -32.511 -31.427 3.182 -1.485 0.627 H2A YCN 17 YCN HN2 HN2 H 0 1 N N N 10.869 -31.570 -32.967 3.344 0.245 -0.734 HN2 YCN 18 YCN H3 H3 H 0 1 N N N 10.470 -29.488 -31.643 1.579 1.064 1.333 H3 YCN 19 YCN H3A H3A H 0 1 N N N 11.342 -30.406 -30.347 2.940 1.951 0.604 H3A YCN 20 YCN HN3 HN3 H 0 1 N N N 13.152 -31.635 -32.572 -0.135 1.898 1.244 HN3 YCN 21 YCN H4 H4 H 0 1 N N N 12.395 -28.869 -32.531 1.505 3.198 -0.612 H4 YCN 22 YCN H4A H4A H 0 1 N N N 13.271 -29.741 -31.195 0.817 1.728 -1.342 H4A YCN 23 YCN HN4 HN4 H 0 1 N N N 13.497 -32.342 -34.800 -3.379 -0.233 -0.696 HN4 YCN 24 YCN H5 H5 H 0 1 N N N 14.462 -29.962 -34.438 -1.941 2.933 -0.633 H5 YCN 25 YCN H5A H5A H 0 1 N N N 15.121 -30.084 -32.756 -1.043 1.566 -1.335 H5A YCN 26 YCN H6 H6 H 0 1 N N N 15.403 -32.432 -32.948 -3.179 1.522 0.621 H6 YCN 27 YCN H6A H6A H 0 1 N N N 16.109 -31.670 -34.436 -1.707 0.819 1.334 H6A YCN 28 YCN H7 H7 H 0 1 N N N 13.511 -34.657 -35.144 -1.574 -1.041 1.331 H7 YCN 29 YCN H7A H7A H 0 1 N N N 15.032 -34.726 -34.197 -2.926 -1.948 0.611 H7A YCN 30 YCN H8 H8 H 0 1 N N N 13.465 -33.194 -32.562 -0.796 -1.664 -1.336 H8 YCN 31 YCN H8A H8A H 0 1 N N N 13.649 -35.000 -32.435 -1.496 -3.152 -0.655 H8A YCN 32 # # 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 YCN C1 N1 SING N N 1 YCN C1 C2 SING N N 2 YCN N1 C8 SING N N 3 YCN C2 N2 SING N N 4 YCN N2 C3 SING N N 5 YCN C3 C4 SING N N 6 YCN N3 C4 SING N N 7 YCN N3 C5 SING N N 8 YCN N4 C6 SING N N 9 YCN N4 C7 SING N N 10 YCN C5 C6 SING N N 11 YCN C7 C8 SING N N 12 YCN C1 H1 SING N N 13 YCN C1 H1A SING N N 14 YCN N1 HN1 SING N N 15 YCN C2 H2 SING N N 16 YCN C2 H2A SING N N 17 YCN N2 HN2 SING N N 18 YCN C3 H3 SING N N 19 YCN C3 H3A SING N N 20 YCN N3 HN3 SING N N 21 YCN C4 H4 SING N N 22 YCN C4 H4A SING N N 23 YCN N4 HN4 SING N N 24 YCN C5 H5 SING N N 25 YCN C5 H5A SING N N 26 YCN C6 H6 SING N N 27 YCN C6 H6A SING N N 28 YCN C7 H7 SING N N 29 YCN C7 H7A SING N N 30 YCN C8 H8 SING N N 31 YCN C8 H8A 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 YCN SMILES_CANONICAL CACTVS 3.352 C1CNCCNCCNCCN1 YCN SMILES CACTVS 3.352 C1CNCCNCCNCCN1 YCN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C1CNCCNCCNCCN1 YCN SMILES "OpenEye OEToolkits" 1.7.0 C1CNCCNCCNCCN1 YCN InChI InChI 1.03 "InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" YCN InChIKey InChI 1.03 QBPPRVHXOZRESW-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id YCN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "3,6,9,12-tetrazacyclododecane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YCN "Create component" 2010-01-20 PDBJ YCN "Modify descriptor" 2011-06-04 RCSB YCN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YCN _pdbx_chem_comp_synonyms.name Cyclen _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##