data_GXQ # _chem_comp.id GXQ _chem_comp.name "N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H28 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-19 _chem_comp.pdbx_modified_date 2019-10-25 _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 228.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXQ _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 6HY1 _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 GXQ C1 C1 C 0 1 N N N 86.385 -21.680 27.758 -6.295 -0.450 0.400 C1 GXQ 1 GXQ N1 N1 N 0 1 N N N 85.117 -22.376 27.994 -7.587 -0.035 -0.162 N1 GXQ 2 GXQ C2 C2 C 0 1 N N N 86.650 -21.531 26.242 -5.168 0.326 -0.284 C2 GXQ 3 GXQ N2 N2 N 0 1 N N N 85.925 -20.117 24.207 -2.740 0.639 -0.356 N2 GXQ 4 GXQ C3 C3 C 0 1 N N N 86.042 -20.224 25.665 -3.822 -0.106 0.301 C3 GXQ 5 GXQ N3 N3 N 0 1 N N N 82.542 -22.945 20.451 2.741 -0.649 0.346 N3 GXQ 6 GXQ C4 C4 C 0 1 N N N 84.826 -20.898 23.604 -1.430 0.249 0.182 C4 GXQ 7 GXQ C5 C5 C 0 1 N N N 85.277 -22.288 23.133 -0.435 1.394 -0.018 C5 GXQ 8 GXQ C6 C6 C 0 1 N N N 84.232 -23.045 22.292 0.929 0.987 0.542 C6 GXQ 9 GXQ C7 C7 C 0 1 N N N 83.687 -22.241 21.093 1.431 -0.259 -0.191 C7 GXQ 10 GXQ C8 C8 C 0 1 N N N 83.229 -20.900 21.582 0.436 -1.403 0.009 C8 GXQ 11 GXQ C9 C9 C 0 1 N N N 84.291 -20.134 22.389 -0.928 -0.997 -0.551 C9 GXQ 12 GXQ C10 C10 C 0 1 N N N 82.110 -22.409 19.133 3.823 0.097 -0.311 C10 GXQ 13 GXQ C11 C11 C 0 1 N N N 82.954 -23.272 18.234 5.169 -0.336 0.275 C11 GXQ 14 GXQ C12 C12 C 0 1 N N N 82.931 -22.972 16.773 6.296 0.440 -0.410 C12 GXQ 15 GXQ N13 N4 N 0 1 N N N 81.962 -23.872 16.142 7.588 0.025 0.152 N13 GXQ 16 GXQ H12 H1 H 0 1 N N N 87.204 -22.256 28.213 -6.281 -0.243 1.470 H12 GXQ 17 GXQ H11 H2 H 0 1 N N N 86.340 -20.681 28.217 -6.153 -1.518 0.235 H11 GXQ 18 GXQ H1 H3 H 0 1 N N N 84.962 -22.463 28.978 -8.348 -0.534 0.274 H1 GXQ 19 GXQ H14 H4 H 0 1 N N N 84.369 -21.854 27.584 -7.714 0.963 -0.078 H14 GXQ 20 GXQ H22 H6 H 0 1 N N N 86.205 -22.390 25.719 -5.182 0.120 -1.354 H22 GXQ 21 GXQ H23 H7 H 0 1 N N N 87.737 -21.521 26.072 -5.310 1.394 -0.118 H23 GXQ 22 GXQ H21 H8 H 0 1 N N N 86.785 -20.431 23.804 -2.884 1.634 -0.272 H21 GXQ 23 GXQ H33 H10 H 0 1 N N N 86.671 -19.389 26.007 -3.808 0.100 1.371 H33 GXQ 24 GXQ H32 H11 H 0 1 N N N 85.031 -20.117 26.085 -3.681 -1.174 0.135 H32 GXQ 25 GXQ H3 H12 H 0 1 N N N 81.762 -22.893 21.074 2.885 -1.644 0.262 H3 GXQ 26 GXQ H41 H14 H 0 1 N N N 84.013 -21.017 24.336 -1.524 0.031 1.246 H41 GXQ 27 GXQ H52 H15 H 0 1 N N N 85.508 -22.894 24.021 -0.341 1.611 -1.082 H52 GXQ 28 GXQ H51 H16 H 0 1 N N N 86.186 -22.167 22.525 -0.793 2.281 0.504 H51 GXQ 29 GXQ H61 H17 H 0 1 N N N 83.387 -23.307 22.945 1.638 1.803 0.399 H61 GXQ 30 GXQ H62 H18 H 0 1 N N N 84.698 -23.965 21.908 0.835 0.769 1.606 H62 GXQ 31 GXQ H71 H19 H 0 1 N N N 84.495 -22.106 20.359 1.525 -0.041 -1.255 H71 GXQ 32 GXQ H82 H20 H 0 1 N N N 82.950 -20.290 20.710 0.794 -2.291 -0.514 H82 GXQ 33 GXQ H81 H21 H 0 1 N N N 82.347 -21.048 22.223 0.342 -1.621 1.072 H81 GXQ 34 GXQ H92 H22 H 0 1 N N N 85.137 -19.910 21.722 -1.637 -1.813 -0.409 H92 GXQ 35 GXQ H91 H23 H 0 1 N N N 83.844 -19.193 22.742 -0.834 -0.779 -1.615 H91 GXQ 36 GXQ H102 H24 H 0 0 N N N 82.351 -21.341 19.024 3.809 -0.110 -1.381 H102 GXQ 37 GXQ H101 H25 H 0 0 N N N 81.035 -22.562 18.959 3.681 1.165 -0.145 H101 GXQ 38 GXQ H111 H26 H 0 0 N N N 82.616 -24.311 18.363 5.183 -0.129 1.345 H111 GXQ 39 GXQ H112 H27 H 0 0 N N N 83.996 -23.181 18.573 5.311 -1.404 0.109 H112 GXQ 40 GXQ H121 H28 H 0 0 N N N 83.930 -23.137 16.342 6.282 0.234 -1.480 H121 GXQ 41 GXQ H122 H29 H 0 0 N N N 82.630 -21.926 16.611 6.154 1.508 -0.244 H122 GXQ 42 GXQ H4 H30 H 0 1 N N N 81.928 -23.690 15.159 8.349 0.524 -0.284 H4 GXQ 43 GXQ H132 H31 H 0 0 N N N 82.239 -24.821 16.296 7.603 0.146 1.154 H132 GXQ 44 # # 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 GXQ N13 C12 SING N N 1 GXQ C12 C11 SING N N 2 GXQ C11 C10 SING N N 3 GXQ C10 N3 SING N N 4 GXQ N3 C7 SING N N 5 GXQ C7 C8 SING N N 6 GXQ C7 C6 SING N N 7 GXQ C8 C9 SING N N 8 GXQ C6 C5 SING N N 9 GXQ C9 C4 SING N N 10 GXQ C5 C4 SING N N 11 GXQ C4 N2 SING N N 12 GXQ N2 C3 SING N N 13 GXQ C3 C2 SING N N 14 GXQ C2 C1 SING N N 15 GXQ C1 N1 SING N N 16 GXQ C1 H12 SING N N 17 GXQ C1 H11 SING N N 18 GXQ N1 H1 SING N N 19 GXQ N1 H14 SING N N 20 GXQ C2 H22 SING N N 21 GXQ C2 H23 SING N N 22 GXQ N2 H21 SING N N 23 GXQ C3 H33 SING N N 24 GXQ C3 H32 SING N N 25 GXQ N3 H3 SING N N 26 GXQ C4 H41 SING N N 27 GXQ C5 H52 SING N N 28 GXQ C5 H51 SING N N 29 GXQ C6 H61 SING N N 30 GXQ C6 H62 SING N N 31 GXQ C7 H71 SING N N 32 GXQ C8 H82 SING N N 33 GXQ C8 H81 SING N N 34 GXQ C9 H92 SING N N 35 GXQ C9 H91 SING N N 36 GXQ C10 H102 SING N N 37 GXQ C10 H101 SING N N 38 GXQ C11 H111 SING N N 39 GXQ C11 H112 SING N N 40 GXQ C12 H121 SING N N 41 GXQ C12 H122 SING N N 42 GXQ N13 H4 SING N N 43 GXQ N13 H132 SING N N 44 # # 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 GXQ InChI InChI 1.03 "InChI=1S/C12H28N4/c13-7-1-9-15-11-3-5-12(6-4-11)16-10-2-8-14/h11-12,15-16H,1-10,13-14H2/t11-,12-" GXQ InChIKey InChI 1.03 PYBOSIQOXDJMFB-HAQNSBGRSA-N GXQ SMILES_CANONICAL CACTVS 3.385 "NCCCN[C@@H]1CC[C@H](CC1)NCCCN" GXQ SMILES CACTVS 3.385 "NCCCN[CH]1CC[CH](CC1)NCCCN" GXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC(CCC1NCCCN)NCCCN" GXQ SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(CCC1NCCCN)NCCCN" # _pdbx_chem_comp_identifier.comp_id GXQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}1,~{N}4-bis(3-azanylpropyl)cyclohexane-1,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GXQ "Create component" 2018-10-19 EBI GXQ "Initial release" 2019-10-30 RCSB ##