data_37Z # _chem_comp.id 37Z _chem_comp.name sym-homospermidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H21 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-02 _chem_comp.pdbx_modified_date 2015-07-02 _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 159.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37Z _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 4TVB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 37Z N01 N1 N 0 1 N N N 3.443 35.250 26.241 6.157 0.328 -0.029 N01 37Z 1 37Z C02 C1 C 0 1 N N N 4.915 35.302 26.089 4.946 -0.502 0.031 C02 37Z 2 37Z C03 C2 C 0 1 N N N 5.425 36.714 26.282 3.709 0.396 -0.034 C03 37Z 3 37Z C04 C3 C 0 1 N N N 4.863 37.268 27.569 2.448 -0.468 0.029 C04 37Z 4 37Z C05 C4 C 0 1 N N N 5.878 38.154 28.200 1.211 0.429 -0.036 C05 37Z 5 37Z N06 N2 N 0 1 N N N 6.649 37.881 29.261 0.000 -0.401 0.024 N06 37Z 6 37Z C07 C5 C 0 1 N N N 7.073 36.544 29.607 -1.211 0.429 -0.036 C07 37Z 7 37Z C08 C6 C 0 1 N N N 7.636 36.664 31.012 -2.448 -0.468 0.029 C08 37Z 8 37Z C09 C7 C 0 1 N N N 9.039 37.220 30.967 -3.709 0.396 -0.034 C09 37Z 9 37Z C10 C8 C 0 1 N N N 9.154 38.683 31.366 -4.946 -0.502 0.031 C10 37Z 10 37Z N11 N3 N 0 1 N N N 10.446 38.891 32.067 -6.157 0.328 -0.029 N11 37Z 11 37Z H011 H1 H 0 0 N N N 3.127 34.310 26.110 6.157 1.021 0.705 H011 37Z 12 37Z HN01 H2 H 0 0 N N N 3.191 35.562 27.157 6.988 -0.242 0.013 HN01 37Z 13 37Z H021 H4 H 0 0 N N N 5.379 34.645 26.840 4.938 -1.193 -0.811 H021 37Z 14 37Z H022 H5 H 0 0 N N N 5.186 34.955 25.081 4.938 -1.065 0.964 H022 37Z 15 37Z H031 H6 H 0 0 N N N 6.524 36.706 26.333 3.717 1.088 0.809 H031 37Z 16 37Z H032 H7 H 0 0 N N N 5.102 37.341 25.438 3.717 0.959 -0.967 H032 37Z 17 37Z H042 H8 H 0 0 N N N 3.952 37.846 27.355 2.440 -1.160 -0.813 H042 37Z 18 37Z H041 H9 H 0 0 N N N 4.621 36.440 28.252 2.440 -1.032 0.962 H041 37Z 19 37Z H1 H10 H 0 1 N N N 6.585 38.392 27.392 1.219 1.121 0.806 H1 37Z 20 37Z H2 H11 H 0 1 N N N 5.324 39.062 28.481 1.219 0.993 -0.969 H2 37Z 21 37Z H3 H12 H 0 1 N N N 7.487 38.411 29.135 0.000 -1.094 -0.709 H3 37Z 22 37Z H071 H14 H 0 0 N N N 6.219 35.851 29.590 -1.219 1.121 0.806 H071 37Z 23 37Z H072 H15 H 0 0 N N N 7.846 36.190 28.909 -1.219 0.993 -0.969 H072 37Z 24 37Z H081 H16 H 0 0 N N N 6.997 37.337 31.603 -2.440 -1.160 -0.813 H081 37Z 25 37Z H082 H17 H 0 0 N N N 7.654 35.670 31.482 -2.440 -1.032 0.962 H082 37Z 26 37Z H091 H18 H 0 0 N N N 9.665 36.628 31.651 -3.717 1.088 0.809 H091 37Z 27 37Z H092 H19 H 0 0 N N N 9.417 37.114 29.939 -3.717 0.959 -0.967 H092 37Z 28 37Z H101 H20 H 0 0 N N N 9.116 39.315 30.466 -4.938 -1.193 -0.811 H101 37Z 29 37Z H102 H21 H 0 0 N N N 8.323 38.949 32.036 -4.938 -1.065 0.964 H102 37Z 30 37Z HN11 H22 H 0 0 N N N 10.530 39.851 32.333 -6.988 -0.242 0.013 HN11 37Z 31 37Z H112 H23 H 0 0 N N N 10.479 38.315 32.883 -6.157 1.021 0.705 H112 37Z 32 # 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 37Z C02 N01 SING N N 1 37Z C02 C03 SING N N 2 37Z C03 C04 SING N N 3 37Z C04 C05 SING N N 4 37Z C05 N06 SING N N 5 37Z N06 C07 SING N N 6 37Z C07 C08 SING N N 7 37Z C09 C08 SING N N 8 37Z C09 C10 SING N N 9 37Z C10 N11 SING N N 10 37Z N01 H011 SING N N 11 37Z N01 HN01 SING N N 12 37Z C02 H021 SING N N 13 37Z C02 H022 SING N N 14 37Z C03 H031 SING N N 15 37Z C03 H032 SING N N 16 37Z C04 H042 SING N N 17 37Z C04 H041 SING N N 18 37Z C05 H1 SING N N 19 37Z C05 H2 SING N N 20 37Z N06 H3 SING N N 21 37Z C07 H071 SING N N 22 37Z C07 H072 SING N N 23 37Z C08 H081 SING N N 24 37Z C08 H082 SING N N 25 37Z C09 H091 SING N N 26 37Z C09 H092 SING N N 27 37Z C10 H101 SING N N 28 37Z C10 H102 SING N N 29 37Z N11 HN11 SING N N 30 37Z N11 H112 SING N N 31 # 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 37Z SMILES ACDLabs 12.01 NCCCCNCCCCN 37Z InChI InChI 1.03 InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 37Z InChIKey InChI 1.03 UODZHRGDSPLRMD-UHFFFAOYSA-N 37Z SMILES_CANONICAL CACTVS 3.385 NCCCCNCCCCN 37Z SMILES CACTVS 3.385 NCCCCNCCCCN 37Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CCNCCCCN)CN" 37Z SMILES "OpenEye OEToolkits" 1.9.2 "C(CCNCCCCN)CN" # 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 37Z "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-aminobutyl)butane-1,4-diamine" 37Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-(4-azanylbutyl)butane-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 37Z "Create component" 2014-07-02 EBI 37Z "Modify descriptor" 2014-09-05 RCSB 37Z "Initial release" 2015-07-07 RCSB #