data_SPZ # _chem_comp.id SPZ _chem_comp.name "(3S,3'S)-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-(3S,3'S)-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 SPZ _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 3BNU _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 SPZ N1B N1B N 0 1 N N N 32.792 13.950 116.122 -6.885 -1.033 1.054 N1B SPZ 1 SPZ C1C C1C C 0 1 N N S 33.248 13.797 114.732 -6.791 -0.218 -0.164 C1C SPZ 2 SPZ C1A C1A C 0 1 N N N 34.122 14.992 114.345 -7.997 0.720 -0.245 C1A SPZ 3 SPZ C1D C1D C 0 1 N N N 34.022 12.484 114.599 -5.504 0.609 -0.126 C1D SPZ 4 SPZ C1E C1E C 0 1 N N N 35.270 12.492 115.484 -4.295 -0.327 -0.171 C1E SPZ 5 SPZ N1F N1F N 0 1 N N N 35.911 11.169 115.461 -3.059 0.466 -0.134 N1F SPZ 6 SPZ C1G C1G C 0 1 N N N 35.080 10.210 116.203 -1.875 -0.402 -0.175 C1G SPZ 7 SPZ C1H C1H C 0 1 N N N 35.607 8.789 115.989 -0.610 0.459 -0.136 C1H SPZ 8 SPZ C1I C1I C 0 1 N N N 35.648 8.447 114.498 0.623 -0.445 -0.179 C1I SPZ 9 SPZ C1J C1J C 0 1 N N N 35.942 6.962 114.282 1.888 0.415 -0.139 C1J SPZ 10 SPZ N1K N1K N 0 1 N N N 37.234 6.603 114.886 3.072 -0.452 -0.181 N1K SPZ 11 SPZ C1L C1L C 0 1 N N N 38.341 6.993 114.002 4.308 0.341 -0.144 C1L SPZ 12 SPZ C1M C1M C 0 1 N N N 38.249 6.237 112.675 5.517 -0.595 -0.189 C1M SPZ 13 SPZ C1N C1N C 0 1 N N S 38.266 4.720 112.874 6.804 0.231 -0.150 C1N SPZ 14 SPZ C1P C1P C 0 1 N N N 38.394 3.988 111.537 8.010 -0.695 -0.320 C1P SPZ 15 SPZ N1O N1O N 0 1 N N N 37.029 4.296 113.546 6.900 0.929 1.139 N1O SPZ 16 SPZ HN1B HN1B H 0 0 N N N 33.584 13.985 116.731 -6.834 -0.456 1.880 HN1B SPZ 17 SPZ HN1A HN1A H 0 0 N N N 32.267 14.797 116.209 -7.728 -1.588 1.053 HN1A SPZ 18 SPZ H1C H1C H 0 1 N N N 32.385 13.767 114.051 -6.778 -0.870 -1.037 H1C SPZ 19 SPZ H1A H1A H 0 1 N N N 34.332 15.598 115.239 -8.010 1.372 0.628 H1A SPZ 20 SPZ H1AA H1AA H 0 0 N N N 35.069 14.630 113.917 -7.927 1.325 -1.150 H1AA SPZ 21 SPZ H1AB H1AB H 0 0 N N N 33.594 15.607 113.601 -8.914 0.131 -0.273 H1AB SPZ 22 SPZ H1D H1D H 0 1 N N N 33.371 11.652 114.906 -5.477 1.279 -0.986 H1D SPZ 23 SPZ H1DA H1DA H 0 0 N N N 34.335 12.365 113.551 -5.476 1.195 0.792 H1DA SPZ 24 SPZ H1E H1E H 0 1 N N N 35.978 13.245 115.108 -4.322 -0.997 0.689 H1E SPZ 25 SPZ H1EA H1EA H 0 0 N N N 34.979 12.735 116.517 -4.323 -0.914 -1.089 H1EA SPZ 26 SPZ HN1F HN1F H 0 0 N N N 36.009 10.862 114.514 -3.040 1.140 -0.885 HN1F SPZ 27 SPZ H1G H1G H 0 1 N N N 35.113 10.453 117.275 -1.885 -1.072 0.684 H1G SPZ 28 SPZ H1GA H1GA H 0 0 N N N 34.044 10.271 115.839 -1.886 -0.989 -1.094 H1GA SPZ 29 SPZ H1H H1H H 0 1 N N N 36.624 8.717 116.403 -0.600 1.129 -0.995 H1H SPZ 30 SPZ H1HA H1HA H 0 0 N N N 34.935 8.081 116.497 -0.599 1.046 0.783 H1HA SPZ 31 SPZ H1I H1I H 0 1 N N N 34.672 8.687 114.050 0.613 -1.115 0.681 H1I SPZ 32 SPZ H1IA H1IA H 0 0 N N N 36.449 9.035 114.026 0.612 -1.032 -1.097 H1IA SPZ 33 SPZ H1J H1J H 0 1 N N N 35.146 6.364 114.750 1.898 1.086 -0.999 H1J SPZ 34 SPZ H1JA H1JA H 0 0 N N N 35.983 6.759 113.202 1.899 1.002 0.779 H1JA SPZ 35 SPZ HN1K HN1K H 0 0 N N N 37.330 7.078 115.761 3.053 -1.126 0.570 HN1K SPZ 36 SPZ H1L H1L H 0 1 N N N 38.286 8.074 113.808 4.335 1.011 -1.004 H1L SPZ 37 SPZ H1LA H1LA H 0 0 N N N 39.295 6.746 114.491 4.336 0.928 0.774 H1LA SPZ 38 SPZ H1M H1M H 0 1 N N N 37.308 6.515 112.177 5.490 -1.265 0.671 H1M SPZ 39 SPZ H1MA H1MA H 0 0 N N N 39.124 6.510 112.067 5.489 -1.182 -1.107 H1MA SPZ 40 SPZ H1N H1N H 0 1 N N N 39.138 4.465 113.494 6.790 0.962 -0.959 H1N SPZ 41 SPZ H1P H1P H 0 1 N N N 38.425 4.722 110.718 7.939 -1.212 -1.277 H1P SPZ 42 SPZ H1PA H1PA H 0 0 N N N 39.320 3.394 111.532 8.927 -0.106 -0.293 H1PA SPZ 43 SPZ H1PB H1PB H 0 0 N N N 37.529 3.322 111.400 8.024 -1.426 0.488 H1PB SPZ 44 SPZ HN1O HN1O H 0 0 N N N 37.198 4.200 114.527 6.149 1.594 1.247 HN1O SPZ 45 SPZ HN1C HN1C H 0 0 N N N 36.317 4.982 113.396 6.914 0.273 1.905 HN1C SPZ 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 SPZ N1B C1C SING N N 1 SPZ C1C C1A SING N N 2 SPZ C1C C1D SING N N 3 SPZ C1D C1E SING N N 4 SPZ C1E N1F SING N N 5 SPZ N1F C1G SING N N 6 SPZ C1G C1H SING N N 7 SPZ C1H C1I SING N N 8 SPZ C1I C1J SING N N 9 SPZ C1J N1K SING N N 10 SPZ N1K C1L SING N N 11 SPZ C1L C1M SING N N 12 SPZ C1M C1N SING N N 13 SPZ C1N C1P SING N N 14 SPZ C1N N1O SING N N 15 SPZ N1B HN1B SING N N 16 SPZ N1B HN1A SING N N 17 SPZ C1C H1C SING N N 18 SPZ C1A H1A SING N N 19 SPZ C1A H1AA SING N N 20 SPZ C1A H1AB SING N N 21 SPZ C1D H1D SING N N 22 SPZ C1D H1DA SING N N 23 SPZ C1E H1E SING N N 24 SPZ C1E H1EA SING N N 25 SPZ N1F HN1F SING N N 26 SPZ C1G H1G SING N N 27 SPZ C1G H1GA SING N N 28 SPZ C1H H1H SING N N 29 SPZ C1H H1HA SING N N 30 SPZ C1I H1I SING N N 31 SPZ C1I H1IA SING N N 32 SPZ C1J H1J SING N N 33 SPZ C1J H1JA SING N N 34 SPZ N1K HN1K SING N N 35 SPZ C1L H1L SING N N 36 SPZ C1L H1LA SING N N 37 SPZ C1M H1M SING N N 38 SPZ C1M H1MA SING N N 39 SPZ C1N H1N SING N N 40 SPZ C1P H1P SING N N 41 SPZ C1P H1PA SING N N 42 SPZ C1P H1PB SING N N 43 SPZ N1O HN1O SING N N 44 SPZ 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 SPZ SMILES ACDLabs 10.04 "NC(CCNCCCCNCCC(N)C)C" SPZ SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)CCNCCCCNCC[C@H](C)N" SPZ SMILES CACTVS 3.341 "C[CH](N)CCNCCCCNCC[CH](C)N" SPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CCNCCCCNCC[C@H](C)N)N" SPZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCNCCCCNCCC(C)N)N" SPZ 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-/m0/s1" SPZ InChIKey InChI 1.03 LXKFTCVCBKNJNM-RYUDHWBXSA-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 SPZ "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine" SPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-N-[4-[[(3S)-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 SPZ "Create component" 2007-12-19 RCSB SPZ "Modify descriptor" 2011-06-04 RCSB SPZ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SPZ _pdbx_chem_comp_synonyms.name "bis-(3S,3'S)-methyl spermine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##