data_MM6 # _chem_comp.id MM6 _chem_comp.name "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N4 Ni" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "NICKEL(II)(CYCLAM)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-19 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 254.986 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MM6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 MM6 C13 C13 C 0 1 N N N 0.606 30.031 1.772 ? ? ? C13 MM6 1 MM6 N14 N14 N 0 1 N N N -0.251 28.858 1.950 ? ? ? N14 MM6 2 MM6 C1 C1 C 0 1 N N N -0.088 27.642 1.163 ? ? ? C1 MM6 3 MM6 NI1 NI1 NI 0 0 N N N -1.686 28.994 3.349 ? ? ? NI1 MM6 4 MM6 C12 C12 C 0 1 N N N 0.453 31.009 2.961 ? ? ? C12 MM6 5 MM6 N11 N11 N 0 1 N N N -0.780 30.749 3.711 ? ? ? N11 MM6 6 MM6 C10 C10 C 0 1 N N N -1.338 31.705 4.666 ? ? ? C10 MM6 7 MM6 C9 C9 C 0 1 N N N -1.934 30.876 5.805 ? ? ? C9 MM6 8 MM6 C8 C8 C 0 1 N N N -3.333 30.351 5.494 ? ? ? C8 MM6 9 MM6 N7 N7 N 0 1 N N N -3.134 29.125 4.735 ? ? ? N7 MM6 10 MM6 C6 C6 C 0 1 N N N -3.962 27.935 4.921 ? ? ? C6 MM6 11 MM6 C5 C5 C 0 1 N N N -3.886 27.043 3.663 ? ? ? C5 MM6 12 MM6 N4 N4 N 0 1 N N N -2.604 27.245 2.988 ? ? ? N4 MM6 13 MM6 C3 C3 C 0 1 N N N -2.014 26.250 2.099 ? ? ? C3 MM6 14 MM6 C2 C2 C 0 1 N N N -0.503 26.503 2.098 ? ? ? C2 MM6 15 MM6 H131 1H13 H 0 0 N N N 1.654 29.703 1.710 ? ? ? H131 MM6 16 MM6 H132 2H13 H 0 0 N N N 0.309 30.549 0.848 ? ? ? H132 MM6 17 MM6 H11 1H1 H 0 1 N N N -0.724 27.666 0.266 ? ? ? H11 MM6 18 MM6 H12 2H1 H 0 1 N N N 0.944 27.522 0.803 ? ? ? H12 MM6 19 MM6 H121 1H12 H 0 0 N N N 1.313 30.885 3.636 ? ? ? H121 MM6 20 MM6 H122 2H12 H 0 0 N N N 0.409 32.034 2.565 ? ? ? H122 MM6 21 MM6 H101 1H10 H 0 0 N N N -0.552 32.374 5.046 ? ? ? H101 MM6 22 MM6 H102 2H10 H 0 0 N N N -2.102 32.340 4.194 ? ? ? H102 MM6 23 MM6 H91 1H9 H 0 1 N N N -1.275 30.015 5.987 ? ? ? H91 MM6 24 MM6 H92 2H9 H 0 1 N N N -2.015 31.533 6.684 ? ? ? H92 MM6 25 MM6 H81 1H8 H 0 1 N N N -3.903 31.085 4.906 ? ? ? H81 MM6 26 MM6 H82 2H8 H 0 1 N N N -3.910 30.169 6.413 ? ? ? H82 MM6 27 MM6 H61 1H6 H 0 1 N N N -5.005 28.240 5.090 ? ? ? H61 MM6 28 MM6 H62 2H6 H 0 1 N N N -3.595 27.369 5.790 ? ? ? H62 MM6 29 MM6 H51 1H5 H 0 1 N N N -4.705 27.309 2.978 ? ? ? H51 MM6 30 MM6 H52 2H5 H 0 1 N N N -3.978 25.988 3.960 ? ? ? H52 MM6 31 MM6 H31 1H3 H 0 1 N N N -2.421 26.354 1.082 ? ? ? H31 MM6 32 MM6 H32 2H3 H 0 1 N N N -2.243 25.230 2.441 ? ? ? H32 MM6 33 MM6 H21 1H2 H 0 1 N N N 0.001 25.583 1.767 ? ? ? H21 MM6 34 MM6 H22 2H2 H 0 1 N N N -0.215 26.792 3.120 ? ? ? H22 MM6 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 MM6 C13 N14 SING N N 1 MM6 C13 C12 SING N N 2 MM6 C13 H131 SING N N 3 MM6 C13 H132 SING N N 4 MM6 N14 C1 SING N N 5 MM6 N14 NI1 SING N N 6 MM6 C1 C2 SING N N 7 MM6 C1 H11 SING N N 8 MM6 C1 H12 SING N N 9 MM6 NI1 N4 SING N N 10 MM6 NI1 N11 SING N N 11 MM6 NI1 N7 SING N N 12 MM6 C12 N11 SING N N 13 MM6 C12 H121 SING N N 14 MM6 C12 H122 SING N N 15 MM6 N11 C10 SING N N 16 MM6 C10 C9 SING N N 17 MM6 C10 H101 SING N N 18 MM6 C10 H102 SING N N 19 MM6 C9 C8 SING N N 20 MM6 C9 H91 SING N N 21 MM6 C9 H92 SING N N 22 MM6 C8 N7 SING N N 23 MM6 C8 H81 SING N N 24 MM6 C8 H82 SING N N 25 MM6 N7 C6 SING N N 26 MM6 C6 C5 SING N N 27 MM6 C6 H61 SING N N 28 MM6 C6 H62 SING N N 29 MM6 C5 N4 SING N N 30 MM6 C5 H51 SING N N 31 MM6 C5 H52 SING N N 32 MM6 N4 C3 SING N N 33 MM6 C3 C2 SING N N 34 MM6 C3 H31 SING N N 35 MM6 C3 H32 SING N N 36 MM6 C2 H21 SING N N 37 MM6 C2 H22 SING N N 38 # # 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 MM6 SMILES ACDLabs 10.04 "N12CCCN3CCN4CCCN(CC1)[Ni]234" MM6 SMILES_CANONICAL CACTVS 3.341 "C1CN2CCN3CCCN4CCN(C1)[Ni]234" MM6 SMILES CACTVS 3.341 "C1CN2CCN3CCCN4CCN(C1)[Ni]234" MM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN2CCN3[Ni]24N(C1)CCN4CCC3" MM6 SMILES "OpenEye OEToolkits" 1.5.0 "C1CN2CCN3[Ni]24N(C1)CCN4CCC3" MM6 InChI InChI 1.03 "InChI=1S/C10H20N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4" MM6 InChIKey InChI 1.03 XLYQNYHYULIGED-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id MM6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "[1,4,8,11-tetraazacyclotetradecanato(4-)-kappa~4~N~1~,N~4~,N~8~,N~11~]nickel" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MM6 "Create component" 2006-06-19 RCSB MM6 "Modify descriptor" 2011-06-04 RCSB MM6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MM6 _pdbx_chem_comp_synonyms.name "NICKEL(II)(CYCLAM)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##