data_H7D # _chem_comp.id H7D _chem_comp.name "(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H24 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2018-06-29 _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 304.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7D _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 6DPZ _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 H7D N N1 N 0 1 N N N 19.742 6.351 -24.923 -0.085 0.807 -0.762 N H7D 1 H7D C C1 C 0 1 N N N 17.822 6.619 -22.680 -0.717 -2.101 -0.072 C H7D 2 H7D O O1 O 0 1 N N N 16.798 6.766 -22.037 -1.196 -3.310 -0.402 O H7D 3 H7D C1 C2 C 0 1 N N R 18.636 7.792 -23.153 -1.647 -0.916 -0.003 C1 H7D 4 H7D C10 C3 C 0 1 N N N 22.429 5.536 -28.163 3.991 -0.758 1.512 C10 H7D 5 H7D C11 C4 C 0 1 N N N 23.216 6.809 -27.881 3.968 -1.581 0.197 C11 H7D 6 H7D C12 C5 C 0 1 N N N 22.710 7.310 -26.535 3.201 -0.659 -0.774 C12 H7D 7 H7D C2 C6 C 0 1 N N N 17.830 9.065 -22.905 -2.295 -0.696 -1.372 C2 H7D 8 H7D C3 C7 C 0 1 N N N 18.696 10.270 -23.247 -3.508 0.223 -1.219 C3 H7D 9 H7D C4 C8 C 0 1 N N N 18.125 11.123 -24.380 -4.324 -0.205 0.002 C4 H7D 10 H7D C5 C9 C 0 1 N N N 17.454 10.363 -25.517 -4.248 0.883 1.074 C5 H7D 11 H7D C6 C10 C 0 1 N N N 18.359 9.378 -26.249 -2.884 0.823 1.765 C6 H7D 12 H7D C7 C11 C 0 1 N N N 18.120 7.973 -25.699 -1.821 1.428 0.845 C7 H7D 13 H7D C8 C12 C 0 1 N N S 19.149 7.670 -24.612 -0.854 0.332 0.391 C8 H7D 14 H7D C9 C13 C 0 1 N N N 21.644 5.242 -26.890 2.610 -0.058 1.465 C9 H7D 15 H7D N1 N2 N 0 1 N N N 22.269 6.083 -25.859 2.398 0.263 0.042 N1 H7D 16 H7D O1 O2 O 0 1 N N N 18.253 5.404 -22.917 0.458 -1.961 0.171 O1 H7D 17 H7D O2 O3 O 0 1 N N N 21.547 5.342 -23.609 1.909 1.790 -1.834 O2 H7D 18 H7D O3 O4 O 0 1 N N N 21.653 7.658 -24.038 1.289 2.419 0.504 O3 H7D 19 H7D S S1 S 0 1 N N N 21.324 6.368 -24.577 1.418 1.464 -0.541 S H7D 20 H7D H1 H1 H 0 1 N N N 19.290 5.646 -24.376 -0.455 0.732 -1.656 H1 H7D 21 H7D H2 H2 H 0 1 N N N 16.452 5.916 -21.793 -0.562 -4.040 -0.433 H2 H7D 22 H7D H3 H3 H 0 1 N N N 19.527 7.848 -22.510 -2.421 -1.104 0.740 H3 H7D 23 H7D H4 H4 H 0 1 N N N 21.743 5.689 -29.009 4.069 -1.411 2.381 H4 H7D 24 H7D H5 H5 H 0 1 N N N 23.113 4.705 -28.391 4.800 -0.027 1.502 H5 H7D 25 H7D H6 H6 H 0 1 N N N 24.293 6.592 -27.830 4.982 -1.762 -0.162 H6 H7D 26 H7D H7 H7 H 0 1 N N N 23.030 7.558 -28.665 3.435 -2.521 0.340 H7 H7D 27 H7D H8 H8 H 0 1 N N N 23.515 7.803 -25.970 3.906 -0.096 -1.385 H8 H7D 28 H7D H9 H9 H 0 1 N N N 21.872 8.010 -26.665 2.548 -1.255 -1.412 H9 H7D 29 H7D H10 H10 H 0 1 N N N 17.531 9.113 -21.847 -1.573 -0.236 -2.046 H10 H7D 30 H7D H11 H11 H 0 1 N N N 16.932 9.063 -23.540 -2.615 -1.655 -1.780 H11 H7D 31 H7D H12 H12 H 0 1 N N N 19.691 9.911 -23.548 -3.170 1.251 -1.087 H12 H7D 32 H7D H13 H13 H 0 1 N N N 18.789 10.899 -22.349 -4.129 0.157 -2.112 H13 H7D 33 H7D H14 H14 H 0 1 N N N 18.951 11.709 -24.809 -5.364 -0.355 -0.290 H14 H7D 34 H7D H15 H15 H 0 1 N N N 17.379 11.804 -23.945 -3.921 -1.136 0.400 H15 H7D 35 H7D H16 H16 H 0 1 N N N 17.085 11.097 -26.248 -4.377 1.861 0.610 H16 H7D 36 H7D H17 H17 H 0 1 N N N 16.605 9.802 -25.100 -5.035 0.724 1.811 H17 H7D 37 H7D H18 H18 H 0 1 N N N 19.411 9.660 -26.094 -2.922 1.387 2.696 H18 H7D 38 H7D H19 H19 H 0 1 N N N 18.129 9.396 -27.325 -2.631 -0.216 1.979 H19 H7D 39 H7D H20 H20 H 0 1 N N N 17.108 7.913 -25.273 -2.303 1.870 -0.026 H20 H7D 40 H7D H21 H21 H 0 1 N N N 18.219 7.239 -26.512 -1.269 2.197 1.385 H21 H7D 41 H7D H22 H22 H 0 1 N N N 19.949 8.418 -24.721 -0.173 0.087 1.206 H22 H7D 42 H7D H23 H23 H 0 1 N N N 20.585 5.509 -27.018 1.831 -0.732 1.822 H23 H7D 43 H7D H24 H24 H 0 1 N N N 21.724 4.178 -26.623 2.627 0.854 2.062 H24 H7D 44 # 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 H7D C10 C11 SING N N 1 H7D C10 C9 SING N N 2 H7D C11 C12 SING N N 3 H7D C9 N1 SING N N 4 H7D C12 N1 SING N N 5 H7D C6 C7 SING N N 6 H7D C6 C5 SING N N 7 H7D N1 S SING N N 8 H7D C7 C8 SING N N 9 H7D C5 C4 SING N N 10 H7D N C8 SING N N 11 H7D N S SING N N 12 H7D C8 C1 SING N N 13 H7D S O3 DOUB N N 14 H7D S O2 DOUB N N 15 H7D C4 C3 SING N N 16 H7D C3 C2 SING N N 17 H7D C1 C2 SING N N 18 H7D C1 C SING N N 19 H7D O1 C DOUB N N 20 H7D C O SING N N 21 H7D N H1 SING N N 22 H7D O H2 SING N N 23 H7D C1 H3 SING N N 24 H7D C10 H4 SING N N 25 H7D C10 H5 SING N N 26 H7D C11 H6 SING N N 27 H7D C11 H7 SING N N 28 H7D C12 H8 SING N N 29 H7D C12 H9 SING N N 30 H7D C2 H10 SING N N 31 H7D C2 H11 SING N N 32 H7D C3 H12 SING N N 33 H7D C3 H13 SING N N 34 H7D C4 H14 SING N N 35 H7D C4 H15 SING N N 36 H7D C5 H16 SING N N 37 H7D C5 H17 SING N N 38 H7D C6 H18 SING N N 39 H7D C6 H19 SING N N 40 H7D C7 H20 SING N N 41 H7D C7 H21 SING N N 42 H7D C8 H22 SING N N 43 H7D C9 H23 SING N N 44 H7D C9 H24 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 H7D SMILES ACDLabs 12.01 "N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O" H7D InChI InChI 1.03 "InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)/t11-,12+/m1/s1" H7D InChIKey InChI 1.03 SEHSQFUMMWGJHC-NEPJUHHUSA-N H7D SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2" H7D SMILES CACTVS 3.385 "OC(=O)[CH]1CCCCCC[CH]1N[S](=O)(=O)N2CCCC2" H7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O)(=O)N2CCCC2" H7D SMILES "OpenEye OEToolkits" 2.0.6 "C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2" # 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 H7D "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid" H7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S})-2-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carboxylic 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 H7D "Create component" 2018-06-11 RCSB H7D "Initial release" 2018-07-04 RCSB #