data_B33 # _chem_comp.id B33 _chem_comp.name "N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H27 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BE3 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-03 _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 201.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B33 _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 2B4B _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 B33 C10 C10 C 0 1 N N N 22.053 31.774 -5.944 3.083 0.319 -0.007 C10 B33 1 B33 C12 C12 C 0 1 N N N 24.189 31.309 -6.820 5.439 0.390 -0.012 C12 B33 2 B33 C13 C13 C 0 1 N N N 25.598 31.570 -7.225 6.735 -0.423 0.037 C13 B33 3 B33 C1 C1 C 0 1 N N N 13.425 26.783 -1.970 -7.944 -0.155 0.025 C1 B33 4 B33 C2 C2 C 0 1 N N N 14.780 27.232 -2.152 -6.620 0.610 -0.022 C2 B33 5 B33 N3 N3 N 0 1 N N N 14.998 28.672 -2.130 -5.503 -0.342 0.036 N3 B33 6 B33 C4 C4 C 0 1 N N N 16.238 29.384 -2.548 -4.268 0.453 -0.013 C4 B33 7 B33 C5 C5 C 0 1 N N N 17.471 29.640 -3.330 -3.058 -0.481 0.044 C5 B33 8 B33 C6 C6 C 0 1 N N N 18.474 30.313 -4.145 -1.772 0.347 -0.007 C6 B33 9 B33 N7 N7 N 0 1 N N N 18.015 31.304 -5.212 -0.610 -0.549 0.047 N7 B33 10 B33 C8 C8 C 0 1 N N N 19.506 31.583 -5.890 0.585 0.304 -0.005 C8 B33 11 B33 C9 C9 C 0 1 N N N 20.902 30.972 -6.080 1.839 -0.570 0.047 C9 B33 12 B33 N11 N11 N 0 1 N N N 23.493 32.442 -6.234 4.288 -0.520 0.044 N11 B33 13 B33 C14 C14 C 0 1 N N N 25.889 32.939 -7.796 7.934 0.526 -0.021 C14 B33 14 B33 H101 1H10 H 0 0 N N N 22.344 31.350 -4.971 3.080 1.002 0.843 H101 B33 15 B33 H102 2H10 H 0 0 N N N 21.628 32.448 -6.703 3.079 0.893 -0.934 H102 B33 16 B33 H121 1H12 H 0 0 N N N 23.634 31.008 -7.721 5.405 1.072 0.838 H121 B33 17 B33 H122 2H12 H 0 0 N N N 24.231 30.535 -6.039 5.405 0.963 -0.939 H122 B33 18 B33 H131 1H13 H 0 0 N N N 25.857 30.832 -7.999 6.768 -1.104 -0.813 H131 B33 19 B33 H132 2H13 H 0 0 N N N 26.190 31.502 -6.301 6.769 -0.996 0.963 H132 B33 20 B33 H11 1H1 H 0 1 N N N 13.217 26.668 -0.896 -8.002 -0.835 -0.825 H11 B33 21 B33 H12 2H1 H 0 1 N N N 12.733 27.522 -2.400 -8.001 -0.727 0.952 H12 B33 22 B33 H13 3H1 H 0 1 N N N 13.289 25.815 -2.475 -8.774 0.551 -0.017 H13 B33 23 B33 H21 1H2 H 0 1 N N N 15.113 26.868 -3.135 -6.563 1.289 0.828 H21 B33 24 B33 H22 2H2 H 0 1 N N N 15.339 26.836 -1.291 -6.564 1.181 -0.948 H22 B33 25 B33 HN3 HN3 H 0 1 N N N 14.884 28.923 -1.169 -5.535 -0.880 -0.817 HN3 B33 26 B33 H41 1H4 H 0 1 N N N 16.740 29.311 -1.572 -4.241 1.135 0.837 H41 B33 27 B33 H42 2H4 H 0 1 N N N 15.661 29.854 -3.358 -4.242 1.026 -0.940 H42 B33 28 B33 H51 1H5 H 0 1 N N N 17.280 28.842 -4.063 -3.085 -1.163 -0.806 H51 B33 29 B33 H52 2H5 H 0 1 N N N 17.866 30.184 -2.460 -3.084 -1.054 0.970 H52 B33 30 B33 H61 1H6 H 0 1 N N N 19.028 29.522 -4.672 -1.745 1.029 0.843 H61 B33 31 B33 H62 2H6 H 0 1 N N N 19.036 30.929 -3.428 -1.746 0.921 -0.934 H62 B33 32 B33 HN7 HN7 H 0 1 N N N 17.580 32.125 -4.841 -0.619 -1.088 -0.806 HN7 B33 33 B33 H81 1H8 H 0 1 N N N 19.782 32.500 -5.350 0.581 0.987 0.845 H81 B33 34 B33 H82 2H8 H 0 1 N N N 19.171 31.241 -6.880 0.581 0.878 -0.932 H82 B33 35 B33 H91 1H9 H 0 1 N N N 20.925 30.580 -7.108 1.843 -1.252 -0.803 H91 B33 36 B33 H92 2H9 H 0 1 N N N 20.986 30.259 -5.247 1.843 -1.144 0.974 H92 B33 37 B33 HN11 HN11 H 0 0 N N N 23.936 32.779 -5.403 4.302 -1.059 -0.810 HN11 B33 38 B33 H141 1H14 H 0 0 N N N 25.960 33.671 -6.978 7.900 1.207 0.829 H141 B33 39 B33 H142 2H14 H 0 0 N N N 26.841 32.912 -8.346 8.857 -0.053 0.014 H142 B33 40 B33 H143 3H14 H 0 0 N N N 25.078 33.231 -8.479 7.899 1.099 -0.948 H143 B33 41 # # 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 B33 C10 C9 SING N N 1 B33 C10 N11 SING N N 2 B33 C10 H101 SING N N 3 B33 C10 H102 SING N N 4 B33 C12 C13 SING N N 5 B33 C12 N11 SING N N 6 B33 C12 H121 SING N N 7 B33 C12 H122 SING N N 8 B33 C13 C14 SING N N 9 B33 C13 H131 SING N N 10 B33 C13 H132 SING N N 11 B33 C1 C2 SING N N 12 B33 C1 H11 SING N N 13 B33 C1 H12 SING N N 14 B33 C1 H13 SING N N 15 B33 C2 N3 SING N N 16 B33 C2 H21 SING N N 17 B33 C2 H22 SING N N 18 B33 N3 C4 SING N N 19 B33 N3 HN3 SING N N 20 B33 C4 C5 SING N N 21 B33 C4 H41 SING N N 22 B33 C4 H42 SING N N 23 B33 C5 C6 SING N N 24 B33 C5 H51 SING N N 25 B33 C5 H52 SING N N 26 B33 C6 N7 SING N N 27 B33 C6 H61 SING N N 28 B33 C6 H62 SING N N 29 B33 N7 C8 SING N N 30 B33 N7 HN7 SING N N 31 B33 C8 C9 SING N N 32 B33 C8 H81 SING N N 33 B33 C8 H82 SING N N 34 B33 C9 H91 SING N N 35 B33 C9 H92 SING N N 36 B33 N11 HN11 SING N N 37 B33 C14 H141 SING N N 38 B33 C14 H142 SING N N 39 B33 C14 H143 SING N N 40 # # 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 B33 SMILES ACDLabs 10.04 "N(CCC)CCCNCCCNCC" B33 SMILES_CANONICAL CACTVS 3.341 CCCNCCCNCCCNCC B33 SMILES CACTVS 3.341 CCCNCCCNCCCNCC B33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNCCCNCCCNCC B33 SMILES "OpenEye OEToolkits" 1.5.0 CCCNCCCNCCCNCC B33 InChI InChI 1.03 "InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3" B33 InChIKey InChI 1.03 ZFYULDAPZWEGGQ-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 B33 "SYSTEMATIC NAME" ACDLabs 10.04 "N-ethyl-N'-[3-(propylamino)propyl]propane-1,3-diamine" B33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(3-ethylaminopropyl)-N-propyl-propane-1,3-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 B33 "Create component" 2006-01-03 RCSB B33 "Modify descriptor" 2011-06-04 RCSB B33 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B33 _pdbx_chem_comp_synonyms.name BE3 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##