data_7CR # _chem_comp.id 7CR _chem_comp.name "[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl2 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-05 _chem_comp.pdbx_modified_date 2017-08-11 _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 480.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CR _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 5M0E _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 7CR C1 C1 C 0 1 N N N 9.291 -50.696 54.897 -3.237 1.235 -0.396 C1 7CR 1 7CR C2 C2 C 0 1 N N N 9.845 -49.683 55.906 -2.367 2.453 -0.717 C2 7CR 2 7CR C3 C3 C 0 1 N N N 9.704 -47.816 54.202 -0.418 3.689 0.013 C3 7CR 3 7CR C4 C4 C 0 1 N N N 9.493 -46.304 54.012 0.729 3.691 1.030 C4 7CR 4 7CR C5 C5 C 0 1 N N N 11.119 -46.246 55.874 0.843 1.181 0.782 C5 7CR 5 7CR C6 C6 C 0 1 N N N 10.403 -47.410 56.550 -0.308 1.278 -0.225 C6 7CR 6 7CR C8 C7 C 0 1 N N N 8.062 -42.463 54.360 5.031 1.587 0.354 C8 7CR 7 7CR C10 C8 C 0 1 Y N N 6.385 -41.167 52.899 5.825 -0.275 -1.118 C10 7CR 8 7CR C11 C9 C 0 1 Y N N 5.930 -40.782 51.625 6.413 -1.514 -1.300 C11 7CR 9 7CR C12 C10 C 0 1 Y N N 6.575 -41.175 50.480 6.841 -2.243 -0.206 C12 7CR 10 7CR C13 C11 C 0 1 Y N N 7.685 -41.961 50.614 6.681 -1.733 1.070 C13 7CR 11 7CR C15 C12 C 0 1 Y N N 7.840 -52.719 55.322 -5.409 0.135 -0.865 C15 7CR 12 7CR C16 C13 C 0 1 Y N N 6.734 -52.011 55.841 -5.162 -1.147 -1.323 C16 7CR 13 7CR C17 C14 C 0 1 Y N N 5.425 -52.486 55.740 -5.996 -2.187 -0.960 C17 7CR 14 7CR C19 C15 C 0 1 N N N 4.580 -55.566 54.230 -8.882 -1.977 1.149 C19 7CR 15 7CR C20 C16 C 0 1 Y N N 6.353 -54.481 54.578 -7.328 -0.653 0.333 C20 7CR 16 7CR C21 C17 C 0 1 Y N N 7.647 -53.964 54.692 -6.487 0.384 -0.037 C21 7CR 17 7CR CL1 CL1 CL 0 0 N N N 8.496 -42.497 49.149 7.219 -2.648 2.444 CL1 7CR 18 7CR O3 O1 O 0 1 N N N 3.778 -56.472 53.849 -9.859 -2.359 1.764 O3 7CR 19 7CR N2 N1 N 0 1 N N N 4.148 -54.468 54.861 -8.081 -2.758 0.399 N2 7CR 20 7CR O4 O2 O 0 1 N N N 5.934 -55.615 54.036 -8.435 -0.712 1.113 O4 7CR 21 7CR C18 C18 C 0 1 Y N N 5.215 -53.710 55.125 -7.082 -1.944 -0.134 C18 7CR 22 7CR C C19 C 0 1 N N R 9.224 -52.155 55.430 -4.495 1.264 -1.266 C 7CR 23 7CR O O3 O 0 1 N N N 9.689 -52.283 56.780 -4.129 1.115 -2.639 O 7CR 24 7CR N N2 N 0 1 N N N 9.576 -48.240 55.623 -1.159 2.425 0.118 N 7CR 25 7CR N1 N3 N 0 1 N N N 10.104 -45.529 55.099 1.535 2.478 0.827 N1 7CR 26 7CR C7 C20 C 0 1 N N N 9.771 -44.244 55.354 2.874 2.553 0.685 C7 7CR 27 7CR O1 O4 O 0 1 N N N 10.028 -43.711 56.443 3.429 3.632 0.724 O1 7CR 28 7CR O2 O5 O 0 1 N N N 9.129 -43.457 54.276 3.595 1.431 0.500 O2 7CR 29 7CR C9 C21 C 0 1 Y N N 7.535 -41.969 53.013 5.666 0.235 0.157 C9 7CR 30 7CR C14 C22 C 0 1 Y N N 8.171 -42.372 51.840 6.094 -0.494 1.251 C14 7CR 31 7CR CL CL2 CL 0 0 N N N 4.501 -39.777 51.307 6.612 -2.153 -2.902 CL 7CR 32 7CR H1 H1 H 0 1 N N N 9.936 -50.683 54.006 -2.675 0.324 -0.600 H1 7CR 33 7CR H2 H2 H 0 1 N N N 8.274 -50.384 54.618 -3.522 1.260 0.656 H2 7CR 34 7CR H3 H3 H 0 1 N N N 9.408 -49.917 56.888 -2.082 2.428 -1.769 H3 7CR 35 7CR H4 H4 H 0 1 N N N 10.936 -49.817 55.948 -2.929 3.364 -0.514 H4 7CR 36 7CR H5 H5 H 0 1 N N N 8.953 -48.354 53.605 -1.089 4.523 0.220 H5 7CR 37 7CR H6 H6 H 0 1 N N N 10.711 -48.078 53.846 -0.012 3.790 -0.993 H6 7CR 38 7CR H7 H7 H 0 1 N N N 9.946 -45.998 53.058 1.350 4.573 0.880 H7 7CR 39 7CR H8 H8 H 0 1 N N N 8.413 -46.095 53.989 0.321 3.694 2.041 H8 7CR 40 7CR H9 H9 H 0 1 N N N 11.911 -46.621 55.209 0.447 0.943 1.769 H9 7CR 41 7CR H10 H10 H 0 1 N N N 11.561 -45.580 56.630 1.538 0.402 0.470 H10 7CR 42 7CR H11 H11 H 0 1 N N N 9.743 -47.003 57.331 0.097 1.412 -1.228 H11 7CR 43 7CR H12 H12 H 0 1 N N N 11.161 -48.060 57.012 -0.899 0.363 -0.191 H12 7CR 44 7CR H13 H13 H 0 1 N N N 8.447 -41.595 54.916 5.242 2.217 -0.510 H13 7CR 45 7CR H14 H14 H 0 1 N N N 7.222 -42.909 54.913 5.438 2.052 1.252 H14 7CR 46 7CR H15 H15 H 0 1 N N N 5.855 -40.849 53.784 5.495 0.297 -1.973 H15 7CR 47 7CR H16 H16 H 0 1 N N N 6.218 -40.874 49.506 7.299 -3.211 -0.347 H16 7CR 48 7CR H17 H17 H 0 1 N N N 6.907 -51.066 56.335 -4.315 -1.335 -1.966 H17 7CR 49 7CR H18 H18 H 0 1 N N N 4.597 -51.914 56.131 -5.801 -3.187 -1.319 H18 7CR 50 7CR H19 H19 H 0 1 N N N 8.490 -54.514 54.301 -6.673 1.386 0.322 H19 7CR 51 7CR H20 H20 H 0 1 N N N 3.199 -54.254 55.093 -8.180 -3.713 0.256 H20 7CR 52 7CR H21 H21 H 0 1 N N N 9.877 -52.759 54.783 -5.010 2.215 -1.129 H21 7CR 53 7CR H22 H22 H 0 1 N N N 9.626 -53.191 57.052 -3.665 0.289 -2.835 H22 7CR 54 7CR H24 H24 H 0 1 N N N 9.044 -43.006 51.890 5.969 -0.096 2.247 H24 7CR 55 # 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 7CR CL1 C13 SING N N 1 7CR C12 C13 DOUB Y N 2 7CR C12 C11 SING Y N 3 7CR C13 C14 SING Y N 4 7CR CL C11 SING N N 5 7CR C11 C10 DOUB Y N 6 7CR C14 C9 DOUB Y N 7 7CR C10 C9 SING Y N 8 7CR C9 C8 SING N N 9 7CR O3 C19 DOUB N N 10 7CR C4 C3 SING N N 11 7CR C4 N1 SING N N 12 7CR O4 C19 SING N N 13 7CR O4 C20 SING N N 14 7CR C3 N SING N N 15 7CR C19 N2 SING N N 16 7CR O2 C8 SING N N 17 7CR O2 C7 SING N N 18 7CR C20 C21 DOUB Y N 19 7CR C20 C18 SING Y N 20 7CR C21 C15 SING Y N 21 7CR N2 C18 SING N N 22 7CR C1 C SING N N 23 7CR C1 C2 SING N N 24 7CR N1 C7 SING N N 25 7CR N1 C5 SING N N 26 7CR C18 C17 DOUB Y N 27 7CR C15 C SING N N 28 7CR C15 C16 DOUB Y N 29 7CR C7 O1 DOUB N N 30 7CR C O SING N N 31 7CR N C2 SING N N 32 7CR N C6 SING N N 33 7CR C17 C16 SING Y N 34 7CR C5 C6 SING N N 35 7CR C1 H1 SING N N 36 7CR C1 H2 SING N N 37 7CR C2 H3 SING N N 38 7CR C2 H4 SING N N 39 7CR C3 H5 SING N N 40 7CR C3 H6 SING N N 41 7CR C4 H7 SING N N 42 7CR C4 H8 SING N N 43 7CR C5 H9 SING N N 44 7CR C5 H10 SING N N 45 7CR C6 H11 SING N N 46 7CR C6 H12 SING N N 47 7CR C8 H13 SING N N 48 7CR C8 H14 SING N N 49 7CR C10 H15 SING N N 50 7CR C12 H16 SING N N 51 7CR C16 H17 SING N N 52 7CR C17 H18 SING N N 53 7CR C21 H19 SING N N 54 7CR N2 H20 SING N N 55 7CR C H21 SING N N 56 7CR O H22 SING N N 57 7CR C14 H24 SING N N 58 # 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 7CR InChI InChI 1.03 "InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1" 7CR InChIKey InChI 1.03 JESONUJDGUUYLO-LJQANCHMSA-N 7CR SMILES_CANONICAL CACTVS 3.385 "O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3" 7CR SMILES CACTVS 3.385 "O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3" 7CR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2" 7CR SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2" # 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 7CR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CR "Create component" 2016-10-05 EBI 7CR "Initial release" 2017-08-16 RCSB #