data_C7B # _chem_comp.id C7B _chem_comp.name "2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ISRIB _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-16 _chem_comp.pdbx_modified_date 2020-01-26 _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 451.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7B _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 6EZO _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 C7B C12 C1 C 0 1 N N N 210.873 209.178 193.259 -0.720 -2.367 -0.252 C12 C7B 1 C7B C10 C2 C 0 1 N N N 211.094 210.624 192.851 -1.444 -1.116 0.250 C10 C7B 2 C7B C21 C3 C 0 1 Y N N 202.963 207.965 195.589 7.826 -0.194 0.667 C21 C7B 3 C7B C25 C4 C 0 1 Y N N 201.788 208.107 196.304 9.166 -0.089 0.989 C25 C7B 4 C7B C29 C5 C 0 1 Y N N 201.057 209.266 196.177 10.018 0.638 0.176 C29 C7B 5 C7B CL1 CL1 CL 0 0 N N N 199.584 209.452 197.077 11.701 0.769 0.582 CL01 C7B 6 C7B C27 C6 C 0 1 Y N N 201.468 210.281 195.345 9.531 1.260 -0.960 C27 C7B 7 C7B C23 C7 C 0 1 Y N N 202.642 210.138 194.627 8.193 1.157 -1.285 C23 C7B 8 C7B C19 C8 C 0 1 Y N N 203.387 208.980 194.752 7.338 0.424 -0.475 C19 C7B 9 C7B O05 O1 O 0 1 N N N 204.594 208.746 194.028 6.020 0.321 -0.793 O05 C7B 10 C7B C17 C9 C 0 1 N N N 204.865 209.540 192.865 5.198 -0.449 0.087 C17 C7B 11 C7B C15 C10 C 0 1 N N N 206.363 209.622 192.608 3.780 -0.450 -0.423 C15 C7B 12 C7B O03 O2 O 0 1 N N N 206.805 209.853 191.485 3.501 0.150 -1.439 O03 C7B 13 C7B N07 N1 N 0 1 N N N 207.129 209.412 193.684 2.822 -1.117 0.251 N07 C7B 14 C7B C09 C11 C 0 1 N N N 208.541 209.767 193.811 1.444 -1.118 -0.245 C09 C7B 15 C7B C14 C12 C 0 1 N N N 209.419 208.794 193.054 0.720 -2.366 0.265 C14 C7B 16 C7B C13 C13 C 0 1 N N N 208.782 211.187 193.347 0.720 0.132 0.258 C13 C7B 17 C7B C11 C14 C 0 1 N N N 210.214 211.549 193.637 -0.720 0.131 -0.260 C11 C7B 18 C7B N08 N2 N 0 1 N N N 212.460 210.996 193.054 -2.822 -1.118 -0.245 N08 C7B 19 C7B C16 C15 C 0 1 N N N 213.475 210.529 192.338 -3.780 -0.446 0.424 C16 C7B 20 C7B O04 O3 O 0 1 N N N 213.378 209.872 191.310 -3.500 0.160 1.437 O04 C7B 21 C7B C18 C16 C 0 1 N N N 214.836 210.935 192.867 -5.198 -0.447 -0.086 C18 C7B 22 C7B O06 O4 O 0 1 N N N 215.528 209.955 193.658 -6.019 0.328 0.789 O06 C7B 23 C7B C20 C17 C 0 1 Y N N 216.579 210.405 194.514 -7.337 0.430 0.471 C20 C7B 24 C7B C22 C18 C 0 1 Y N N 216.567 211.663 195.090 -7.829 -0.209 -0.658 C22 C7B 25 C7B C26 C19 C 0 1 Y N N 217.617 212.057 195.900 -9.169 -0.105 -0.980 C26 C7B 26 C7B C30 C20 C 0 1 Y N N 218.656 211.183 196.126 -10.019 0.637 -0.179 C30 C7B 27 C7B CL2 CL2 CL 0 0 N N N 219.978 211.666 197.140 -11.701 0.767 -0.586 CL02 C7B 28 C7B C28 C21 C 0 1 Y N N 218.673 209.931 195.559 -9.529 1.274 0.948 C28 C7B 29 C7B C24 C22 C 0 1 Y N N 217.629 209.536 194.753 -8.192 1.167 1.277 C24 C7B 30 C7B H1 H1 H 0 1 N N N 211.512 208.525 192.646 -1.236 -3.256 0.111 H1 C7B 31 C7B H2 H2 H 0 1 N N N 211.135 209.055 194.320 -0.714 -2.371 -1.342 H2 C7B 32 C7B H3 H3 H 0 1 N N N 210.842 210.724 191.785 -1.449 -1.113 1.340 H3 C7B 33 C7B H4 H4 H 0 1 N N N 203.548 207.062 195.684 7.161 -0.761 1.302 H4 C7B 34 C7B H5 H5 H 0 1 N N N 201.447 207.316 196.956 9.548 -0.573 1.875 H5 C7B 35 C7B H6 H6 H 0 1 N N N 200.879 211.182 195.253 10.198 1.827 -1.592 H6 C7B 36 C7B H7 H7 H 0 1 N N N 202.975 210.928 193.971 7.814 1.639 -2.174 H7 C7B 37 C7B H8 H8 H 0 1 N N N 204.469 210.554 193.020 5.570 -1.472 0.129 H8 C7B 38 C7B H9 H9 H 0 1 N N N 204.373 209.083 191.993 5.225 -0.011 1.085 H9 C7B 39 C7B H10 H10 H 0 1 N N N 206.697 208.973 194.472 3.046 -1.597 1.064 H10 C7B 40 C7B H11 H11 H 0 1 N N N 208.818 209.711 194.874 1.450 -1.122 -1.335 H11 C7B 41 C7B H12 H12 H 0 1 N N N 209.175 208.834 191.982 0.714 -2.363 1.355 H12 C7B 42 C7B H13 H13 H 0 1 N N N 209.250 207.775 193.431 1.235 -3.257 -0.093 H13 C7B 43 C7B H14 H14 H 0 1 N N N 208.110 211.872 193.885 0.714 0.136 1.348 H14 C7B 44 C7B H15 H15 H 0 1 N N N 208.592 211.261 192.266 1.236 1.021 -0.106 H15 C7B 45 C7B H16 H16 H 0 1 N N N 210.418 211.434 194.712 -0.714 0.128 -1.350 H16 C7B 46 C7B H17 H17 H 0 1 N N N 210.404 212.590 193.337 -1.235 1.022 0.098 H17 C7B 47 C7B H18 H18 H 0 1 N N N 212.663 211.650 193.782 -3.046 -1.602 -1.056 H18 C7B 48 C7B H19 H19 H 0 1 N N N 215.472 211.179 192.004 -5.225 -0.016 -1.086 H19 C7B 49 C7B H20 H20 H 0 1 N N N 214.700 211.833 193.488 -5.570 -1.471 -0.121 H20 C7B 50 C7B H21 H21 H 0 1 N N N 215.741 212.335 194.908 -7.166 -0.787 -1.284 H21 C7B 51 C7B H22 H22 H 0 1 N N N 217.621 213.039 196.350 -9.552 -0.602 -1.859 H22 C7B 52 C7B H23 H23 H 0 1 N N N 219.500 209.261 195.745 -10.194 1.852 1.572 H23 C7B 53 C7B H24 H24 H 0 1 N N N 217.630 208.552 194.309 -7.811 1.662 2.158 H24 C7B 54 # 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 C7B O04 C16 DOUB N N 1 C7B O03 C15 DOUB N N 2 C7B C16 C18 SING N N 3 C7B C16 N08 SING N N 4 C7B C15 C17 SING N N 5 C7B C15 N07 SING N N 6 C7B C10 N08 SING N N 7 C7B C10 C12 SING N N 8 C7B C10 C11 SING N N 9 C7B C17 O05 SING N N 10 C7B C18 O06 SING N N 11 C7B C14 C12 SING N N 12 C7B C14 C09 SING N N 13 C7B C13 C11 SING N N 14 C7B C13 C09 SING N N 15 C7B O06 C20 SING N N 16 C7B N07 C09 SING N N 17 C7B O05 C19 SING N N 18 C7B C20 C24 DOUB Y N 19 C7B C20 C22 SING Y N 20 C7B C23 C19 DOUB Y N 21 C7B C23 C27 SING Y N 22 C7B C19 C21 SING Y N 23 C7B C24 C28 SING Y N 24 C7B C22 C26 DOUB Y N 25 C7B C27 C29 DOUB Y N 26 C7B C28 C30 DOUB Y N 27 C7B C21 C25 DOUB Y N 28 C7B C26 C30 SING Y N 29 C7B C30 CL2 SING N N 30 C7B C29 C25 SING Y N 31 C7B C29 CL1 SING N N 32 C7B C12 H1 SING N N 33 C7B C12 H2 SING N N 34 C7B C10 H3 SING N N 35 C7B C21 H4 SING N N 36 C7B C25 H5 SING N N 37 C7B C27 H6 SING N N 38 C7B C23 H7 SING N N 39 C7B C17 H8 SING N N 40 C7B C17 H9 SING N N 41 C7B N07 H10 SING N N 42 C7B C09 H11 SING N N 43 C7B C14 H12 SING N N 44 C7B C14 H13 SING N N 45 C7B C13 H14 SING N N 46 C7B C13 H15 SING N N 47 C7B C11 H16 SING N N 48 C7B C11 H17 SING N N 49 C7B N08 H18 SING N N 50 C7B C18 H19 SING N N 51 C7B C18 H20 SING N N 52 C7B C22 H21 SING N N 53 C7B C26 H22 SING N N 54 C7B C28 H23 SING N N 55 C7B C24 H24 SING N N 56 # 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 C7B InChI InChI 1.03 "InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-" C7B InChIKey InChI 1.03 HJGMCDHQPXTGAV-IYARVYRRSA-N C7B SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1" C7B SMILES CACTVS 3.385 "Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1" C7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl" C7B SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id C7B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7B "Create component" 2017-11-16 EBI C7B "Initial release" 2018-03-28 RCSB C7B "Other modification" 2019-09-05 EBI C7B "Modify synonyms" 2020-01-26 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C7B _pdbx_chem_comp_synonyms.name ISRIB _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #