data_13C # _chem_comp.id 13C _chem_comp.name "(5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-08 _chem_comp.pdbx_modified_date 2011-11-11 _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 337.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 13C _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 2XX2 _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 13C C1 C1 C 0 1 N N N 37.105 40.189 -6.242 0.412 -1.527 0.241 C1 13C 1 13C C2 C2 C 0 1 Y N N 36.451 40.946 -5.081 -0.981 -1.076 0.083 C2 13C 2 13C C3 C3 C 0 1 Y N N 35.073 41.133 -5.132 -1.959 -1.966 -0.389 C3 13C 3 13C C4 C4 C 0 1 Y N N 34.407 41.796 -4.105 -3.265 -1.534 -0.540 C4 13C 4 13C C5 C5 C 0 1 Y N N 35.158 42.274 -3.024 -3.606 -0.227 -0.224 C5 13C 5 13C C6 C6 C 0 1 Y N N 36.538 42.085 -2.973 -2.638 0.656 0.248 C6 13C 6 13C C7 C7 C 0 1 Y N N 37.194 41.418 -4.002 -1.336 0.237 0.405 C7 13C 7 13C C8 C8 C 0 1 N N N 38.717 41.219 -3.933 -0.295 1.194 0.926 C8 13C 8 13C C9 C9 C 0 1 N N N 39.587 42.486 -4.048 0.382 1.883 -0.231 C9 13C 9 13C C10 C10 C 0 1 N N N 41.092 42.404 -3.764 1.606 2.729 0.009 C10 13C 10 13C C11 C11 C 0 1 N N N 41.835 42.321 -5.112 2.722 2.293 -0.942 C11 13C 11 13C C12 C12 C 0 1 N N N 41.834 43.710 -5.779 4.051 2.249 -0.185 C12 13C 12 13C C13 C13 C 0 1 N N N 41.825 43.516 -7.305 4.762 0.928 -0.480 C13 13C 13 13C C14 C14 C 0 1 N N N 40.504 42.846 -7.733 4.236 -0.144 0.439 C14 13C 14 13C C15 C15 C 0 1 N N N 40.521 41.550 -8.424 3.352 -1.007 0.004 C15 13C 15 13C C16 C16 C 0 1 N N N 39.294 41.085 -9.238 2.826 -2.076 0.926 C16 13C 16 13C C17 C17 C 0 1 N N N 38.426 40.143 -8.388 2.149 -3.173 0.104 C17 13C 17 13C O2 O2 O 0 1 N N N 36.937 39.003 -6.340 1.280 -0.756 0.604 O2 13C 18 13C O3 O3 O 0 1 N N N 34.386 40.608 -6.257 -1.624 -3.244 -0.695 O3 13C 19 13C O4 O4 O 0 1 N N N 34.527 42.964 -1.953 -4.887 0.193 -0.377 O4 13C 20 13C CL1 CL1 CL 0 0 N N N 37.425 42.682 -1.580 -3.076 2.289 0.642 CL1 13C 21 13C N1 N1 N 0 1 N N N 37.892 40.902 -7.247 0.707 -2.841 -0.025 N19 13C 22 13C O5 O5 O 0 1 N N N 39.088 43.529 -4.381 -0.055 1.756 -1.349 O5 13C 23 13C H1 H1 H 0 1 N N N 38.063 41.883 -7.161 0.034 -3.492 -0.278 H19 13C 24 13C H4 H4 H 0 1 N N N 33.337 41.938 -4.141 -4.020 -2.216 -0.904 H4 13C 25 13C H3 H3 H 0 1 N N N 33.468 40.491 -6.042 -1.704 -3.860 0.046 H3 13C 26 13C HA HA H 0 1 N N N 34.386 42.365 -1.229 -5.439 0.068 0.408 HA 13C 27 13C H81C H81C H 0 0 N N N 38.940 40.760 -2.958 -0.773 1.939 1.562 H81C 13C 28 13C H82C H82C H 0 0 N N N 38.973 40.607 -4.811 0.447 0.644 1.505 H82C 13C 29 13C H101 H101 H 0 0 N N N 41.418 43.298 -3.212 1.364 3.777 -0.171 H101 13C 30 13C H102 H102 H 0 0 N N N 41.314 41.516 -3.154 1.938 2.605 1.040 H102 13C 31 13C H111 H111 H 0 0 N N N 42.872 41.995 -4.941 2.497 1.303 -1.338 H111 13C 32 13C H112 H112 H 0 0 N N N 41.330 41.597 -5.768 2.797 3.004 -1.765 H112 13C 33 13C H121 H121 H 0 0 N N N 40.941 44.272 -5.469 4.680 3.080 -0.506 H121 13C 34 13C H122 H122 H 0 0 N N N 42.728 44.275 -5.476 3.862 2.329 0.886 H122 13C 35 13C H131 H131 H 0 0 N N N 41.916 44.495 -7.799 4.578 0.640 -1.515 H131 13C 36 13C H132 H132 H 0 0 N N N 42.671 42.876 -7.597 5.833 1.048 -0.322 H132 13C 37 13C H14 H14 H 0 1 N N N 39.562 43.332 -7.524 4.589 -0.202 1.459 H14 13C 38 13C H15 H15 H 0 1 N N N 41.396 40.919 -8.362 3.001 -0.951 -1.016 H15 13C 39 13C H161 H161 H 0 0 N N N 38.699 41.962 -9.531 3.651 -2.504 1.494 H161 13C 40 13C H162 H162 H 0 0 N N N 39.637 40.549 -10.135 2.101 -1.638 1.613 H162 13C 41 13C H171 H171 H 0 0 N N N 37.597 39.751 -8.995 2.606 -3.226 -0.884 H171 13C 42 13C H172 H172 H 0 0 N N N 39.030 39.297 -8.028 2.257 -4.131 0.612 H172 13C 43 # 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 13C C1 C2 SING N N 1 13C C1 O2 DOUB N N 2 13C C1 N1 SING N N 3 13C C2 C3 SING Y N 4 13C C2 C7 DOUB Y N 5 13C C3 C4 DOUB Y N 6 13C C3 O3 SING N N 7 13C C4 C5 SING Y N 8 13C C5 C6 DOUB Y N 9 13C C5 O4 SING N N 10 13C C6 C7 SING Y N 11 13C C6 CL1 SING N N 12 13C C7 C8 SING N N 13 13C C8 C9 SING N N 14 13C C9 C10 SING N N 15 13C C9 O5 DOUB N N 16 13C C10 C11 SING N N 17 13C C11 C12 SING N N 18 13C C12 C13 SING N N 19 13C C13 C14 SING N N 20 13C C14 C15 DOUB N N 21 13C C15 C16 SING N N 22 13C C16 C17 SING N N 23 13C C17 N1 SING N N 24 13C N1 H1 SING N N 25 13C C4 H4 SING N N 26 13C O3 H3 SING N N 27 13C O4 HA SING N N 28 13C C8 H81C SING N N 29 13C C8 H82C SING N N 30 13C C10 H101 SING N N 31 13C C10 H102 SING N E 32 13C C11 H111 SING N N 33 13C C11 H112 SING N N 34 13C C12 H121 SING N N 35 13C C12 H122 SING N N 36 13C C13 H131 SING N N 37 13C C13 H132 SING N N 38 13C C14 H14 SING N N 39 13C C15 H15 SING N N 40 13C C16 H161 SING N N 41 13C C16 H162 SING N N 42 13C C17 H171 SING N N 43 13C C17 H172 SING N N 44 # 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 13C SMILES_CANONICAL CACTVS 3.352 "Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl" 13C SMILES CACTVS 3.352 "Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl" 13C SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O" 13C SMILES "OpenEye OEToolkits" 1.6.1 "c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O" 13C InChI InChI 1.03 "InChI=1S/C17H20ClNO4/c18-16-12-9-11(20)7-5-3-1-2-4-6-8-19-17(23)15(12)13(21)10-14(16)22/h2,4,10,21-22H,1,3,5-9H2,(H,19,23)/b4-2+" 13C InChIKey InChI 1.03 VRMUAANRIKUQHN-DUXPYHPUSA-N # 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 13C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "15-chloro-16,18-dihydroxy-3-azabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 13C "Create component" 2010-11-08 EBI 13C "Modify aromatic_flag" 2011-06-04 RCSB 13C "Modify descriptor" 2011-06-04 RCSB #