data_JFQ # _chem_comp.id JFQ _chem_comp.name "trans-N-(3-aminopropyl)cyclohexane-1,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-15 _chem_comp.pdbx_modified_date 2012-04-20 _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 171.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFQ _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 3RIE _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 JFQ C1 C1 C 0 1 N N N 35.447 0.372 27.424 -4.335 0.490 -0.475 C1 JFQ 1 JFQ N1 N1 N 0 1 N N N 35.940 -0.554 26.329 -5.644 0.141 0.093 N1 JFQ 2 JFQ C2 C2 C 0 1 N N N 34.939 -0.349 28.711 -3.236 -0.265 0.275 C2 JFQ 3 JFQ N2 N2 N 0 1 N N N 36.673 -0.128 30.509 -0.817 -0.627 0.404 N2 JFQ 4 JFQ C3 C3 C 0 1 N N N 35.958 -1.054 29.604 -1.872 0.098 -0.316 C3 JFQ 5 JFQ N3 N3 N 0 1 N N N 34.466 2.297 35.408 4.702 0.488 -0.298 N3 JFQ 6 JFQ C4 C4 C 0 1 N N N 35.912 0.664 31.465 0.509 -0.303 -0.138 C4 JFQ 7 JFQ C5 C5 C 0 1 N N N 36.926 1.380 32.363 1.474 -1.454 0.151 C5 JFQ 8 JFQ C6 C6 C 0 1 N N N 36.275 2.185 33.519 2.855 -1.116 -0.414 C6 JFQ 9 JFQ C7 C7 C 0 1 N N N 35.143 1.500 34.290 3.376 0.163 0.244 C7 JFQ 10 JFQ C8 C8 C 0 1 N N N 34.198 0.891 33.245 2.411 1.315 -0.045 C8 JFQ 11 JFQ C9 C9 C 0 1 N N N 34.978 -0.098 32.365 1.030 0.977 0.520 C9 JFQ 12 JFQ H1 H1 H 0 1 N N N 36.284 1.024 27.714 -4.311 0.213 -1.529 H1 JFQ 13 JFQ H1A H1A H 0 1 N N N 34.610 0.958 27.016 -4.170 1.563 -0.377 H1A JFQ 14 JFQ HN1 HN1 H 0 1 N N N 36.245 -0.012 25.546 -6.387 0.628 -0.386 HN1 JFQ 15 JFQ HN1A HN1A H 0 0 N N N 36.703 -1.101 26.673 -5.793 -0.856 0.073 HN1A JFQ 16 JFQ H2 H2 H 0 1 N N N 34.458 0.421 29.332 -3.260 0.011 1.330 H2 JFQ 17 JFQ H2A H2A H 0 1 N N N 34.228 -1.120 28.378 -3.400 -1.338 0.177 H2A JFQ 18 JFQ HN2 HN2 H 0 1 N N N 37.301 -0.690 31.047 -0.859 -0.438 1.394 HN2 JFQ 19 JFQ H3 H3 H 0 1 N N N 35.425 -1.795 30.218 -1.849 -0.179 -1.370 H3 JFQ 20 JFQ H3A H3A H 0 1 N N N 36.700 -1.548 28.959 -1.708 1.171 -0.218 H3A JFQ 21 JFQ HN3 HN3 H 0 1 N N N 33.750 1.740 35.828 5.068 1.329 0.121 HN3 JFQ 22 JFQ HN3A HN3A H 0 0 N N N 35.145 2.544 36.099 5.341 -0.284 -0.177 HN3A JFQ 23 JFQ H4 H4 H 0 1 N N N 35.271 1.327 30.865 0.434 -0.153 -1.215 H4 JFQ 24 JFQ H5 H5 H 0 1 N N N 37.587 0.620 32.806 1.548 -1.604 1.228 H5 JFQ 25 JFQ H5A H5A H 0 1 N N N 37.500 2.081 31.739 1.103 -2.366 -0.318 H5A JFQ 26 JFQ H6 H6 H 0 1 N N N 37.071 2.408 34.245 3.543 -1.937 -0.208 H6 JFQ 27 JFQ H6A H6A H 0 1 N N N 35.856 3.102 33.078 2.780 -0.966 -1.491 H6A JFQ 28 JFQ H7 H7 H 0 1 N N N 35.583 0.711 34.917 3.451 0.013 1.321 H7 JFQ 29 JFQ H8 H8 H 0 1 N N N 33.379 0.362 33.755 2.782 2.226 0.424 H8 JFQ 30 JFQ H8A H8A H 0 1 N N N 33.781 1.692 32.616 2.336 1.464 -1.122 H8A JFQ 31 JFQ H9 H9 H 0 1 N N N 34.273 -0.681 31.754 0.342 1.797 0.314 H9 JFQ 32 JFQ H9A H9A H 0 1 N N N 35.558 -0.780 33.004 1.104 0.827 1.597 H9A JFQ 33 # 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 JFQ C1 N1 SING N N 1 JFQ C1 C2 SING N N 2 JFQ C2 C3 SING N N 3 JFQ N2 C3 SING N N 4 JFQ N2 C4 SING N N 5 JFQ N3 C7 SING N N 6 JFQ C4 C5 SING N N 7 JFQ C4 C9 SING N N 8 JFQ C5 C6 SING N N 9 JFQ C6 C7 SING N N 10 JFQ C7 C8 SING N N 11 JFQ C8 C9 SING N N 12 JFQ C1 H1 SING N N 13 JFQ C1 H1A SING N N 14 JFQ N1 HN1 SING N N 15 JFQ N1 HN1A SING N N 16 JFQ C2 H2 SING N N 17 JFQ C2 H2A SING N N 18 JFQ N2 HN2 SING N N 19 JFQ C3 H3 SING N N 20 JFQ C3 H3A SING N N 21 JFQ N3 HN3 SING N N 22 JFQ N3 HN3A SING N N 23 JFQ C4 H4 SING N N 24 JFQ C5 H5 SING N N 25 JFQ C5 H5A SING N N 26 JFQ C6 H6 SING N N 27 JFQ C6 H6A SING N N 28 JFQ C7 H7 SING N N 29 JFQ C8 H8 SING N N 30 JFQ C8 H8A SING N N 31 JFQ C9 H9 SING N N 32 JFQ C9 H9A SING N N 33 # 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 JFQ SMILES ACDLabs 12.01 "N(CCCN)C1CCC(N)CC1" JFQ SMILES_CANONICAL CACTVS 3.370 "NCCCN[C@@H]1CC[C@@H](N)CC1" JFQ SMILES CACTVS 3.370 "NCCCN[CH]1CC[CH](N)CC1" JFQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CC(CCC1N)NCCCN" JFQ SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(CCC1N)NCCCN" JFQ InChI InChI 1.03 "InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-" JFQ InChIKey InChI 1.03 QIMPCSMJRMPRJC-KYZUINATSA-N # 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 JFQ "SYSTEMATIC NAME" ACDLabs 12.01 "trans-N-(3-aminopropyl)cyclohexane-1,4-diamine" JFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N1-(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 JFQ "Create component" 2011-04-15 RCSB JFQ "Modify descriptor" 2011-06-04 RCSB #