data_JWB # _chem_comp.id JWB _chem_comp.name "2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2019-11-22 _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 223.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWB _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 6RA1 _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 JWB C2 C1 C 0 1 N N N -2.696 0.112 -26.676 3.051 0.002 -0.009 C2 JWB 1 JWB C4 C2 C 0 1 N N N -1.588 -0.475 -25.860 1.869 0.001 -0.944 C4 JWB 2 JWB C6 C3 C 0 1 N N N -1.461 -2.895 -26.413 0.016 1.126 0.221 C6 JWB 3 JWB C8 C4 C 0 1 N N S -1.757 -4.234 -25.769 -1.230 0.778 1.003 C8 JWB 4 JWB C11 C5 C 0 1 N N N 0.102 -3.707 -23.392 -2.085 -0.775 -1.308 C11 JWB 5 JWB C12 C6 C 0 1 N N R -1.291 -4.434 -23.361 -2.472 -1.168 0.150 C12 JWB 6 JWB C15 C7 C 0 1 N N N -2.330 -2.337 -24.404 0.017 -1.125 0.221 C15 JWB 7 JWB O1 O1 O 0 1 N N N -2.540 1.335 -27.203 2.875 0.002 1.186 O1 JWB 8 JWB O3 O2 O 0 1 N N N -3.703 -0.523 -26.855 4.299 -0.004 -0.504 O3 JWB 9 JWB N5 N1 N 0 1 N N N -1.803 -1.903 -25.567 0.629 0.001 -0.164 N5 JWB 10 JWB O7 O3 O 0 1 N N N -0.997 -2.767 -27.525 0.398 2.250 -0.024 O7 JWB 11 JWB C9 C8 C 0 1 N N S -0.424 -5.000 -25.417 -2.473 1.166 0.148 C9 JWB 12 JWB C10 C9 C 0 1 N N N 0.652 -4.028 -24.811 -2.085 0.771 -1.310 C10 JWB 13 JWB C13 C10 C 0 1 N N N -0.879 -5.748 -24.116 -3.456 -0.000 0.514 C13 JWB 14 JWB C14 C11 C 0 1 N N R -2.352 -3.855 -24.386 -1.229 -0.777 1.004 C14 JWB 15 JWB O16 O4 O 0 1 N N N -2.733 -1.643 -23.500 0.401 -2.249 -0.021 O16 JWB 16 JWB H1 H1 H 0 1 N N N -0.644 -0.366 -26.415 1.903 0.891 -1.573 H1 JWB 17 JWB H2 H2 H 0 1 N N N -1.520 0.074 -24.909 1.903 -0.889 -1.572 H2 JWB 18 JWB H3 H3 H 0 1 N N N -2.444 -4.854 -26.364 -1.244 1.219 2.000 H3 JWB 19 JWB H4 H4 H 0 1 N N N 0.770 -4.104 -22.613 -1.094 -1.156 -1.554 H4 JWB 20 JWB H5 H5 H 0 1 N N N -0.018 -2.622 -23.254 -2.823 -1.158 -2.013 H5 JWB 21 JWB H6 H6 H 0 1 N N N -1.691 -4.601 -22.350 -2.856 -2.179 0.285 H6 JWB 22 JWB H7 H7 H 0 1 N N N -4.302 -0.022 -27.395 5.024 -0.003 0.135 H7 JWB 23 JWB H8 H8 H 0 1 N N N -0.050 -5.656 -26.217 -2.844 2.182 0.282 H8 JWB 24 JWB H9 H9 H 0 1 N N N 1.634 -4.520 -24.749 -1.093 1.150 -1.556 H9 JWB 25 JWB H10 H10 H 0 1 N N N 0.738 -3.112 -25.415 -2.824 1.150 -2.016 H10 JWB 26 JWB H11 H11 H 0 1 N N N -1.724 -6.432 -24.284 -4.343 -0.001 -0.119 H11 JWB 27 JWB H12 H12 H 0 1 N N N -0.060 -6.291 -23.622 -3.715 0.001 1.573 H12 JWB 28 JWB H13 H13 H 0 1 N N N -3.357 -4.273 -24.226 -1.236 -1.206 2.006 H13 JWB 29 # # 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 JWB O7 C6 DOUB N N 1 JWB O1 C2 DOUB N N 2 JWB O3 C2 SING N N 3 JWB C2 C4 SING N N 4 JWB C6 C8 SING N N 5 JWB C6 N5 SING N N 6 JWB C4 N5 SING N N 7 JWB C8 C9 SING N N 8 JWB C8 C14 SING N N 9 JWB N5 C15 SING N N 10 JWB C9 C10 SING N N 11 JWB C9 C13 SING N N 12 JWB C10 C11 SING N N 13 JWB C15 C14 SING N N 14 JWB C15 O16 DOUB N N 15 JWB C14 C12 SING N N 16 JWB C13 C12 SING N N 17 JWB C11 C12 SING N N 18 JWB C4 H1 SING N N 19 JWB C4 H2 SING N N 20 JWB C8 H3 SING N N 21 JWB C11 H4 SING N N 22 JWB C11 H5 SING N N 23 JWB C12 H6 SING N N 24 JWB O3 H7 SING N N 25 JWB C9 H8 SING N N 26 JWB C10 H9 SING N N 27 JWB C10 H10 SING N N 28 JWB C13 H11 SING N N 29 JWB C13 H12 SING N N 30 JWB C14 H13 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 JWB InChI InChI 1.03 "InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6+,8-,9+" JWB InChIKey InChI 1.03 VYOORNQXSKWLPQ-RNMOGIQJSA-N JWB SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O" JWB SMILES CACTVS 3.385 "OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O" JWB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)O" JWB SMILES "OpenEye OEToolkits" 2.0.7 "C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id JWB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic 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 JWB "Create component" 2019-04-05 RCSB JWB "Initial release" 2019-11-27 RCSB ##