data_SPJ # _chem_comp.id SPJ _chem_comp.name "(3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H30 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bis-(3R,3'R)-methyl spermine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 230.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPJ _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 3BNM _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 SPJ N1B N1B N 0 1 N N N 117.451 29.748 74.422 -6.898 -0.950 -1.116 N1B SPJ 1 SPJ C1C C1C C 0 1 N N R 118.522 30.264 75.286 -6.801 -0.212 0.150 C1C SPJ 2 SPJ C1A C1A C 0 1 N N N 119.769 30.556 74.450 -8.006 0.720 0.290 C1A SPJ 3 SPJ C1D C1D C 0 1 N N N 118.824 29.245 76.388 -5.513 0.613 0.163 C1D SPJ 4 SPJ C1E C1E C 0 1 N N N 119.134 27.866 75.802 -4.305 -0.326 0.149 C1E SPJ 5 SPJ N1F N1F N 0 1 N N N 119.539 26.960 76.887 -3.069 0.467 0.161 N1F SPJ 6 SPJ C1G C1G C 0 1 N N N 119.662 25.585 76.382 -1.885 -0.404 0.148 C1G SPJ 7 SPJ C1H C1H C 0 1 N N N 120.370 24.724 77.431 -0.620 0.456 0.161 C1H SPJ 8 SPJ C1I C1I C 0 1 N N N 120.471 23.263 76.989 0.613 -0.451 0.147 C1I SPJ 9 SPJ C1J C1J C 0 1 N N N 121.114 23.154 75.604 1.878 0.409 0.161 C1J SPJ 10 SPJ N1K N1K N 0 1 N N N 121.318 21.740 75.260 3.062 -0.461 0.148 N1K SPJ 11 SPJ C1L C1L C 0 1 N N N 122.567 21.267 75.875 4.298 0.331 0.160 C1L SPJ 12 SPJ C1M C1M C 0 1 N N N 122.815 19.809 75.485 5.506 -0.608 0.146 C1M SPJ 13 SPJ C1N C1N C 0 1 N N R 122.841 19.638 73.965 6.794 0.218 0.158 C1N SPJ 14 SPJ C1P C1P C 0 1 N N N 123.225 18.208 73.580 7.999 -0.719 0.270 C1P SPJ 15 SPJ N1O N1O N 0 1 N N N 121.513 19.951 73.417 6.891 0.993 -1.086 N1O SPJ 16 SPJ HN1B HN1B H 0 0 N N N 116.616 29.631 74.959 -6.082 -1.525 -1.262 HN1B SPJ 17 SPJ HN1A HN1A H 0 0 N N N 117.281 30.396 73.679 -7.741 -1.503 -1.149 HN1A SPJ 18 SPJ H1C H1C H 0 1 N N N 118.199 31.204 75.758 -6.789 -0.917 0.982 H1C SPJ 19 SPJ H1A H1A H 0 1 N N N 119.491 30.626 73.388 -8.018 1.426 -0.541 H1A SPJ 20 SPJ H1AA H1AA H 0 0 N N N 120.214 31.508 74.776 -8.924 0.132 0.281 H1AA SPJ 21 SPJ H1AB H1AB H 0 0 N N N 120.499 29.744 74.585 -7.935 1.268 1.230 H1AB SPJ 22 SPJ H1D H1D H 0 1 N N N 119.696 29.591 76.963 -5.484 1.255 -0.717 H1D SPJ 23 SPJ H1DA H1DA H 0 0 N N N 117.937 29.157 77.033 -5.485 1.229 1.062 H1DA SPJ 24 SPJ H1E H1E H 0 1 N N N 118.238 27.467 75.304 -4.334 -0.968 1.029 H1E SPJ 25 SPJ H1EA H1EA H 0 0 N N N 119.949 27.951 75.068 -4.334 -0.941 -0.750 H1EA SPJ 26 SPJ HN1F HN1F H 0 0 N N N 120.422 27.257 77.252 -3.048 1.117 -0.611 HN1F SPJ 27 SPJ H1G H1G H 0 1 N N N 118.661 25.175 76.184 -1.897 -1.046 1.028 H1G SPJ 28 SPJ H1GA H1GA H 0 0 N N N 120.246 25.585 75.450 -1.897 -1.019 -0.751 H1GA SPJ 29 SPJ H1H H1H H 0 1 N N N 121.386 25.118 77.584 -0.608 1.099 -0.719 H1H SPJ 30 SPJ H1HA H1HA H 0 0 N N N 119.783 24.763 78.361 -0.608 1.072 1.061 H1HA SPJ 31 SPJ H1I H1I H 0 1 N N N 121.087 22.711 77.714 0.601 -1.093 1.028 H1I SPJ 32 SPJ H1IA H1IA H 0 0 N N N 119.457 22.839 76.941 0.601 -1.066 -0.752 H1IA SPJ 33 SPJ H1J H1J H 0 1 N N N 120.453 23.619 74.858 1.890 1.052 -0.720 H1J SPJ 34 SPJ H1JA H1JA H 0 0 N N N 122.086 23.670 75.613 1.890 1.025 1.060 H1JA SPJ 35 SPJ HN1K HN1K H 0 0 N N N 120.550 21.198 75.602 3.041 -1.111 0.919 HN1K SPJ 36 SPJ H1L H1L H 0 1 N N N 123.405 21.887 75.523 4.327 0.973 -0.721 H1L SPJ 37 SPJ H1LA H1LA H 0 0 N N N 122.485 21.342 76.969 4.327 0.946 1.059 H1LA SPJ 38 SPJ H1M H1M H 0 1 N N N 123.785 19.491 75.896 5.477 -1.250 1.026 H1M SPJ 39 SPJ H1MA H1MA H 0 0 N N N 121.997 19.196 75.891 5.478 -1.223 -0.754 H1MA SPJ 40 SPJ H1N H1N H 0 1 N N N 123.594 20.324 73.550 6.782 0.897 1.010 H1N SPJ 41 SPJ H1P H1P H 0 1 N N N 123.317 18.134 72.486 8.011 -1.398 -0.582 H1P SPJ 42 SPJ H1PA H1PA H 0 0 N N N 124.186 17.948 74.047 8.917 -0.131 0.279 H1PA SPJ 43 SPJ H1PB H1PB H 0 0 N N N 122.447 17.513 73.930 7.927 -1.295 1.193 H1PB SPJ 44 SPJ HN1O HN1O H 0 0 N N N 120.852 20.022 74.164 7.700 1.596 -1.074 HN1O SPJ 45 SPJ HN1C HN1C H 0 0 N N N 121.553 20.820 72.923 6.904 0.386 -1.891 HN1C SPJ 46 # # 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 SPJ N1B C1C SING N N 1 SPJ C1C C1A SING N N 2 SPJ C1C C1D SING N N 3 SPJ C1D C1E SING N N 4 SPJ C1E N1F SING N N 5 SPJ N1F C1G SING N N 6 SPJ C1G C1H SING N N 7 SPJ C1H C1I SING N N 8 SPJ C1I C1J SING N N 9 SPJ C1J N1K SING N N 10 SPJ N1K C1L SING N N 11 SPJ C1L C1M SING N N 12 SPJ C1M C1N SING N N 13 SPJ C1N C1P SING N N 14 SPJ C1N N1O SING N N 15 SPJ N1B HN1B SING N N 16 SPJ N1B HN1A SING N N 17 SPJ C1C H1C SING N N 18 SPJ C1A H1A SING N N 19 SPJ C1A H1AA SING N N 20 SPJ C1A H1AB SING N N 21 SPJ C1D H1D SING N N 22 SPJ C1D H1DA SING N N 23 SPJ C1E H1E SING N N 24 SPJ C1E H1EA SING N N 25 SPJ N1F HN1F SING N N 26 SPJ C1G H1G SING N N 27 SPJ C1G H1GA SING N N 28 SPJ C1H H1H SING N N 29 SPJ C1H H1HA SING N N 30 SPJ C1I H1I SING N N 31 SPJ C1I H1IA SING N N 32 SPJ C1J H1J SING N N 33 SPJ C1J H1JA SING N N 34 SPJ N1K HN1K SING N N 35 SPJ C1L H1L SING N N 36 SPJ C1L H1LA SING N N 37 SPJ C1M H1M SING N N 38 SPJ C1M H1MA SING N N 39 SPJ C1N H1N SING N N 40 SPJ C1P H1P SING N N 41 SPJ C1P H1PA SING N N 42 SPJ C1P H1PB SING N N 43 SPJ N1O HN1O SING N N 44 SPJ N1O HN1C SING N N 45 # # 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 SPJ SMILES ACDLabs 10.04 "NC(CCNCCCCNCCC(N)C)C" SPJ SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N)CCNCCCCNCC[C@@H](C)N" SPJ SMILES CACTVS 3.341 "C[CH](N)CCNCCCCNCC[CH](C)N" SPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCNCCCCNCC[C@@H](C)N)N" SPJ SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCNCCCCNCCC(C)N)N" SPJ InChI InChI 1.03 "InChI=1S/C12H30N4/c1-11(13)5-9-15-7-3-4-8-16-10-6-12(2)14/h11-12,15-16H,3-10,13-14H2,1-2H3/t11-,12-/m1/s1" SPJ InChIKey InChI 1.03 LXKFTCVCBKNJNM-VXGBXAGGSA-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 SPJ "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine" SPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-N-[4-[[(3R)-3-aminobutyl]amino]butyl]butane-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 SPJ "Create component" 2007-12-19 RCSB SPJ "Modify descriptor" 2011-06-04 RCSB SPJ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SPJ _pdbx_chem_comp_synonyms.name "bis-(3R,3'R)-methyl spermine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##