data_7QA # _chem_comp.id 7QA _chem_comp.name "(2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-29 _chem_comp.pdbx_modified_date 2017-01-06 _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 305.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QA _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 5U1H _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 7QA C10 C1 C 0 1 N N R -16.474 -10.803 20.505 4.209 -0.780 -0.558 C10 7QA 1 7QA C01 C2 C 0 1 N N N -22.655 -5.368 17.787 -3.772 -1.023 1.858 C01 7QA 2 7QA C02 C3 C 0 1 N N R -22.349 -6.760 18.338 -3.952 -0.614 0.394 C02 7QA 3 7QA N03 N1 N 0 1 N N N -21.372 -6.662 19.397 -2.642 -0.536 -0.255 N03 7QA 4 7QA C04 C4 C 0 1 N N N -19.975 -6.510 19.085 -1.911 0.593 -0.165 C04 7QA 5 7QA O05 O1 O 0 1 N N N -19.612 -6.444 17.959 -2.339 1.544 0.455 O05 7QA 6 7QA C06 C5 C 0 1 N N S -19.009 -6.397 20.251 -0.563 0.674 -0.833 C06 7QA 7 7QA C07 C6 C 0 1 N N N -18.761 -7.750 20.901 0.481 -0.025 0.039 C07 7QA 8 7QA C08 C7 C 0 1 N N N -17.736 -8.609 20.177 1.823 -0.053 -0.696 C08 7QA 9 7QA C09 C8 C 0 1 N N N -17.082 -9.568 21.168 2.868 -0.753 0.176 C09 7QA 10 7QA N11 N2 N 0 1 N N N -15.484 -10.431 19.509 4.702 0.593 -0.728 N11 7QA 11 7QA C12 C9 C 0 1 N N N -15.809 -11.677 21.566 5.206 -1.576 0.245 C12 7QA 12 7QA O13 O2 O 0 1 N N N -14.665 -12.181 21.345 6.019 -1.006 0.934 O13 7QA 13 7QA O14 O3 O 0 1 N N N -16.390 -11.892 22.655 5.190 -2.917 0.196 O14 7QA 14 7QA N15 N3 N 0 1 N N N -19.628 -5.557 21.259 -0.189 2.080 -1.009 N15 7QA 15 7QA C16 C10 C 0 1 N N N -19.762 -4.133 21.034 -0.069 2.885 0.065 C16 7QA 16 7QA O17 O4 O 0 1 N N N -19.394 -3.635 19.936 -0.271 2.445 1.179 O17 7QA 17 7QA O18 O5 O 0 1 N N N -20.240 -3.403 21.948 0.274 4.177 -0.097 O18 7QA 18 7QA C19 C11 C 0 1 N N N -23.567 -7.417 18.969 -4.802 -1.639 -0.312 C19 7QA 19 7QA O20 O6 O 0 1 N N N -24.174 -8.325 18.337 -4.359 -2.241 -1.261 O20 7QA 20 7QA O21 O7 O 0 1 N N N -23.951 -7.062 20.124 -6.052 -1.882 0.113 O21 7QA 21 7QA H1 H1 H 0 1 N N N -17.280 -11.380 20.028 4.079 -1.243 -1.536 H1 7QA 22 7QA H2 H2 H 0 1 N N N -21.744 -4.940 17.344 -4.748 -1.082 2.341 H2 7QA 23 7QA H3 H3 H 0 1 N N N -23.437 -5.442 17.017 -3.284 -1.996 1.906 H3 7QA 24 7QA H4 H4 H 0 1 N N N -23.005 -4.719 18.604 -3.158 -0.282 2.369 H4 7QA 25 7QA H5 H5 H 0 1 N N N -21.971 -7.397 17.525 -4.441 0.359 0.346 H5 7QA 26 7QA H6 H6 H 0 1 N N N -21.667 -6.700 20.352 -2.299 -1.296 -0.751 H6 7QA 27 7QA H7 H7 H 0 1 N N N -18.057 -5.965 19.910 -0.610 0.186 -1.806 H7 7QA 28 7QA H8 H8 H 0 1 N N N -19.714 -8.299 20.929 0.592 0.516 0.978 H8 7QA 29 7QA H9 H9 H 0 1 N N N -18.405 -7.580 21.928 0.158 -1.046 0.243 H9 7QA 30 7QA H10 H10 H 0 1 N N N -18.235 -9.186 19.384 1.712 -0.594 -1.635 H10 7QA 31 7QA H11 H11 H 0 1 N N N -16.966 -7.963 19.730 2.146 0.968 -0.900 H11 7QA 32 7QA H12 H12 H 0 1 N N N -16.284 -9.029 21.700 2.545 -1.773 0.381 H12 7QA 33 7QA H13 H13 H 0 1 N N N -17.845 -9.899 21.888 2.978 -0.211 1.116 H13 7QA 34 7QA H14 H14 H 0 1 N N N -15.103 -11.256 19.092 4.083 1.129 -1.318 H14 7QA 35 7QA H15 H15 H 0 1 N N N -15.916 -9.870 18.803 4.832 1.044 0.165 H15 7QA 36 7QA H17 H17 H 0 1 N N N -15.845 -12.446 23.201 5.848 -3.384 0.729 H17 7QA 37 7QA H18 H18 H 0 1 N N N -19.962 -5.962 22.110 -0.028 2.431 -1.899 H18 7QA 38 7QA H19 H19 H 0 1 N N N -20.258 -2.499 21.655 0.348 4.715 0.702 H19 7QA 39 7QA H20 H20 H 0 1 N N N -24.710 -7.574 20.377 -6.559 -2.548 -0.372 H20 7QA 40 # 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 7QA C01 C02 SING N N 1 7QA O05 C04 DOUB N N 2 7QA O20 C19 DOUB N N 3 7QA C02 C19 SING N N 4 7QA C02 N03 SING N N 5 7QA C19 O21 SING N N 6 7QA C04 N03 SING N N 7 7QA C04 C06 SING N N 8 7QA N11 C10 SING N N 9 7QA O17 C16 DOUB N N 10 7QA C08 C07 SING N N 11 7QA C08 C09 SING N N 12 7QA C06 C07 SING N N 13 7QA C06 N15 SING N N 14 7QA C10 C09 SING N N 15 7QA C10 C12 SING N N 16 7QA C16 N15 SING N N 17 7QA C16 O18 SING N N 18 7QA O13 C12 DOUB N N 19 7QA C12 O14 SING N N 20 7QA C10 H1 SING N N 21 7QA C01 H2 SING N N 22 7QA C01 H3 SING N N 23 7QA C01 H4 SING N N 24 7QA C02 H5 SING N N 25 7QA N03 H6 SING N N 26 7QA C06 H7 SING N N 27 7QA C07 H8 SING N N 28 7QA C07 H9 SING N N 29 7QA C08 H10 SING N N 30 7QA C08 H11 SING N N 31 7QA C09 H12 SING N N 32 7QA C09 H13 SING N N 33 7QA N11 H14 SING N N 34 7QA N11 H15 SING N N 35 7QA O14 H17 SING N N 36 7QA N15 H18 SING N N 37 7QA O18 H19 SING N N 38 7QA O21 H20 SING N N 39 # 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 7QA SMILES ACDLabs 12.01 "C(CCCC(C(NC(C)C(O)=O)=O)NC(O)=O)(C(O)=O)N" 7QA InChI InChI 1.03 "InChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1" 7QA InChIKey InChI 1.03 HUCJTZSCCQLPOD-QYNIQEEDSA-N 7QA SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(O)=O)C(O)=O" 7QA SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(O)=O)C(O)=O" 7QA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)O)N)NC(=O)O" 7QA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)NC(=O)C(CCCC(C(=O)O)N)NC(=O)O" # 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 7QA "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid" 7QA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},6~{S})-2-azanyl-6-(carboxyamino)-7-oxidanylidene-7-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7QA "Create component" 2016-11-29 RCSB 7QA "Other modification" 2016-11-29 RCSB 7QA "Initial release" 2017-01-11 RCSB #