data_16D # _chem_comp.id 16D _chem_comp.name "HEXANE-1,6-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-DIAMINOHEXANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 116.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16D _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 N _chem_comp.pdbx_model_coordinates_db_code 1WOG _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 16D N1 N1 N 0 1 N N N -25.603 22.070 40.797 -0.286 -0.015 4.332 N1 16D 1 16D C1 C1 C 0 1 N N N -26.334 22.573 39.585 0.528 -0.015 3.109 C1 16D 2 16D C2 C2 C 0 1 N N N -26.609 21.420 38.593 -0.389 -0.015 1.885 C2 16D 3 16D C3 C3 C 0 1 N N N -27.097 20.184 39.281 0.458 -0.015 0.612 C3 16D 4 16D C4 C4 C 0 1 N N N -27.918 19.295 38.435 -0.458 -0.015 -0.612 C4 16D 5 16D C5 C5 C 0 1 N N N -28.314 18.164 39.264 0.389 -0.015 -1.885 C5 16D 6 16D C6 C6 C 0 1 N N N -28.231 16.885 38.941 -0.528 -0.015 -3.109 C6 16D 7 16D N2 N2 N 0 1 N N N -28.156 16.571 37.656 0.286 -0.015 -4.332 N2 16D 8 16D HN11 1HN1 H 0 0 N N N -25.421 22.830 41.451 0.357 -0.015 5.109 HN11 16D 9 16D HN12 2HN1 H 0 0 N N N -24.746 21.577 40.543 -0.771 0.869 4.357 HN12 16D 10 16D H11 1H1 H 0 1 N N N -27.270 23.111 39.861 1.157 -0.905 3.092 H11 16D 11 16D H12 2H1 H 0 1 N N N -25.792 23.416 39.097 1.157 0.874 3.092 H12 16D 12 16D H21 1H2 H 0 1 N N N -27.313 21.739 37.790 -1.018 0.874 1.902 H21 16D 13 16D H22 2H2 H 0 1 N N N -25.711 21.204 37.966 -1.018 -0.905 1.902 H22 16D 14 16D H31 1H3 H 0 1 N N N -26.240 19.620 39.719 1.087 -0.905 0.594 H31 16D 15 16D H32 2H3 H 0 1 N N N -27.648 20.450 40.212 1.088 0.874 0.594 H32 16D 16 16D H41 1H4 H 0 1 N N N -28.783 19.816 37.962 -1.087 0.874 -0.594 H41 16D 17 16D H42 2H4 H 0 1 N N N -27.404 18.989 37.493 -1.088 -0.905 -0.594 H42 16D 18 16D H51 1H5 H 0 1 N N N -27.766 18.277 40.228 1.018 -0.905 -1.902 H51 16D 19 16D H52 2H5 H 0 1 N N N -29.376 18.344 39.550 1.018 0.874 -1.902 H52 16D 20 16D H61 1H6 H 0 1 N N N -27.368 16.427 39.479 -1.157 0.874 -3.092 H61 16D 21 16D H62 2H6 H 0 1 N N N -29.084 16.335 39.402 -1.157 -0.905 -3.092 H62 16D 22 16D HN21 1HN2 H 0 0 N N N -28.092 15.584 37.406 -0.357 -0.015 -5.109 HN21 16D 23 16D HN22 2HN2 H 0 0 N N N -27.375 17.073 37.234 0.771 0.869 -4.357 HN22 16D 24 # # 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 16D N1 C1 SING N N 1 16D N1 HN11 SING N N 2 16D N1 HN12 SING N N 3 16D C1 C2 SING N N 4 16D C1 H11 SING N N 5 16D C1 H12 SING N N 6 16D C2 C3 SING N N 7 16D C2 H21 SING N N 8 16D C2 H22 SING N N 9 16D C3 C4 SING N N 10 16D C3 H31 SING N N 11 16D C3 H32 SING N N 12 16D C4 C5 SING N N 13 16D C4 H41 SING N N 14 16D C4 H42 SING N N 15 16D C5 C6 SING N N 16 16D C5 H51 SING N N 17 16D C5 H52 SING N N 18 16D C6 N2 SING N N 19 16D C6 H61 SING N N 20 16D C6 H62 SING N N 21 16D N2 HN21 SING N N 22 16D N2 HN22 SING N N 23 # # 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 16D SMILES ACDLabs 10.04 NCCCCCCN 16D SMILES_CANONICAL CACTVS 3.341 NCCCCCCN 16D SMILES CACTVS 3.341 NCCCCCCN 16D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCN)CCN" 16D SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCN)CCN" 16D InChI InChI 1.03 InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 16D InChIKey InChI 1.03 NAQMVNRVTILPCV-UHFFFAOYSA-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 16D "SYSTEMATIC NAME" ACDLabs 10.04 "hexane-1,6-diamine" 16D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexane-1,6-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 16D "Create component" 2004-08-18 RCSB 16D "Modify descriptor" 2011-06-04 RCSB 16D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 16D _pdbx_chem_comp_synonyms.name "1,6-DIAMINOHEXANE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##