data_9T8 # _chem_comp.id 9T8 _chem_comp.name "3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H21 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2017-12-01 _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 175.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T8 _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 5ODF _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 9T8 C01 C1 C 0 1 N N N 22.692 15.300 19.263 4.216 1.326 -0.667 C01 9T8 1 9T8 N02 N1 N 0 1 N N N 20.928 19.533 23.499 -0.781 0.298 0.167 N02 9T8 2 9T8 C03 C2 C 0 1 N N N 21.546 16.867 20.829 2.908 -0.562 0.027 C03 9T8 3 9T8 C05 C3 C 0 1 N N N 20.642 18.770 22.281 0.411 -0.528 -0.045 C05 9T8 4 9T8 C06 C4 C 0 1 N N N 20.226 19.429 24.673 -2.007 -0.225 -0.033 C06 9T8 5 9T8 C07 C5 C 0 1 N N N 20.840 20.148 25.864 -3.233 0.624 0.185 C07 9T8 6 9T8 C04 C6 C 0 1 N N N 21.610 17.580 22.187 1.663 0.300 0.249 C04 9T8 7 9T8 N01 N2 N 1 1 N N N 22.542 15.716 20.725 4.111 0.233 0.309 N01 9T8 8 9T8 C02 C7 C 0 1 N N N 22.059 14.512 21.533 5.299 -0.626 0.213 C02 9T8 9 9T8 N03 N3 N 1 1 N N N 21.850 19.789 28.118 -5.680 0.623 0.104 N03 9T8 10 9T8 C08 C8 C 0 1 N N N 21.450 19.145 26.859 -4.485 -0.204 -0.108 C08 9T8 11 9T8 O01 O1 O 0 1 N N N 19.194 18.778 24.754 -2.124 -1.379 -0.389 O01 9T8 12 9T8 H006 H1 H 0 0 N N N 23.410 14.470 19.189 4.283 0.909 -1.672 H006 9T8 13 9T8 H004 H2 H 0 0 N N N 21.716 14.976 18.872 3.334 1.963 -0.596 H004 9T8 14 9T8 H005 H3 H 0 0 N N N 23.057 16.154 18.674 5.108 1.915 -0.458 H005 9T8 15 9T8 HN02 H4 H 0 0 N N N 21.692 20.178 23.472 -0.688 1.220 0.451 HN02 9T8 16 9T8 H031 H5 H 0 0 N N N 21.767 17.597 20.037 2.877 -1.423 0.694 H031 9T8 17 9T8 H032 H6 H 0 0 N N N 20.531 16.468 20.688 2.933 -0.904 -1.007 H032 9T8 18 9T8 H052 H7 H 0 0 N N N 20.771 19.419 21.402 0.380 -1.389 0.622 H052 9T8 19 9T8 H051 H8 H 0 0 N N N 19.607 18.400 22.314 0.436 -0.870 -1.080 H051 9T8 20 9T8 H072 H9 H 0 0 N N N 21.629 20.826 25.507 -3.258 0.966 1.220 H072 9T8 21 9T8 H071 H10 H 0 0 N N N 20.059 20.731 26.374 -3.202 1.485 -0.482 H071 9T8 22 9T8 H042 H11 H 0 0 N N N 21.356 16.857 22.976 1.638 0.643 1.283 H042 9T8 23 9T8 H041 H12 H 0 0 N N N 22.635 17.948 22.343 1.694 1.161 -0.419 H041 9T8 24 9T8 HN01 H13 H 0 0 N N N 23.430 16.014 21.076 4.049 0.618 1.240 HN01 9T8 25 9T8 H001 H14 H 0 0 N N N 21.947 14.799 22.589 6.191 -0.036 0.422 H001 9T8 26 9T8 H002 H15 H 0 0 N N N 21.089 14.173 21.141 5.221 -1.436 0.938 H002 9T8 27 9T8 H003 H16 H 0 0 N N N 22.793 13.697 21.451 5.366 -1.042 -0.792 H003 9T8 28 9T8 H1 H17 H 0 1 N N N 22.240 19.104 28.734 -5.704 0.940 1.062 H1 9T8 29 9T8 H2 H18 H 0 1 N N N 22.533 20.495 27.929 -5.652 1.421 -0.513 H2 9T8 30 9T8 HN03 H19 H 0 0 N N N 21.049 20.206 28.548 -6.506 0.077 -0.090 HN03 9T8 31 9T8 H081 H20 H 0 0 N N N 20.705 18.367 27.080 -4.460 -0.547 -1.143 H081 9T8 32 9T8 H082 H21 H 0 0 N N N 22.337 18.684 26.399 -4.516 -1.066 0.559 H082 9T8 33 # 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 9T8 C01 N01 SING N N 1 9T8 N01 C03 SING N N 2 9T8 N01 C02 SING N N 3 9T8 C03 C04 SING N N 4 9T8 C04 C05 SING N N 5 9T8 C05 N02 SING N N 6 9T8 N02 C06 SING N N 7 9T8 C06 O01 DOUB N N 8 9T8 C06 C07 SING N N 9 9T8 C07 C08 SING N N 10 9T8 C08 N03 SING N N 11 9T8 C01 H006 SING N N 12 9T8 C01 H004 SING N N 13 9T8 C01 H005 SING N N 14 9T8 N02 HN02 SING N N 15 9T8 C03 H031 SING N N 16 9T8 C03 H032 SING N N 17 9T8 C05 H052 SING N N 18 9T8 C05 H051 SING N N 19 9T8 C07 H072 SING N N 20 9T8 C07 H071 SING N N 21 9T8 C04 H042 SING N N 22 9T8 C04 H041 SING N N 23 9T8 N01 HN01 SING N N 24 9T8 C02 H001 SING N N 25 9T8 C02 H002 SING N N 26 9T8 C02 H003 SING N N 27 9T8 N03 H1 SING N N 28 9T8 N03 H2 SING N N 29 9T8 N03 HN03 SING N N 30 9T8 C08 H081 SING N N 31 9T8 C08 H082 SING N N 32 # 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 9T8 InChI InChI 1.03 "InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2" 9T8 InChIKey InChI 1.03 CKBSAZMXMFCAGN-UHFFFAOYSA-P 9T8 SMILES_CANONICAL CACTVS 3.385 "C[NH+](C)CCCNC(=O)CC[NH3+]" 9T8 SMILES CACTVS 3.385 "C[NH+](C)CCCNC(=O)CC[NH3+]" 9T8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+](C)CCCNC(=O)CC[NH3+]" 9T8 SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+](C)CCCNC(=O)CC[NH3+]" # 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 9T8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9T8 "Create component" 2017-07-10 EBI 9T8 "Initial release" 2017-12-06 RCSB #