data_58W # _chem_comp.id 58W _chem_comp.name "N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2016-08-18 _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 317.767 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58W _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 5DAB _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 58W C10 C1 C 0 1 Y N N -10.150 32.050 -9.615 -3.622 1.185 -0.289 C10 58W 1 58W C11 C2 C 0 1 Y N N -9.497 32.251 -8.404 -3.085 -0.088 -0.274 C11 58W 2 58W C12 C3 C 0 1 N N N -8.062 34.086 -9.345 -2.778 -1.866 1.526 C12 58W 3 58W C13 C4 C 0 1 N N N -7.437 33.338 -7.473 -2.669 0.129 2.230 C13 58W 4 58W C14 C5 C 0 1 N N N -6.745 33.827 -8.698 -2.484 -1.242 2.900 C14 58W 5 58W C15 C6 C 0 1 Y N N -9.595 31.277 -7.415 -3.291 -0.938 -1.345 C15 58W 6 58W C16 C7 C 0 1 Y N N -10.316 30.108 -7.633 -4.035 -0.514 -2.430 C16 58W 7 58W C01 C8 C 0 1 Y N N -11.315 36.301 -7.662 1.236 0.646 0.235 C01 58W 8 58W C02 C9 C 0 1 Y N N -12.220 35.815 -6.732 1.886 -0.496 -0.209 C02 58W 9 58W C03 C10 C 0 1 Y N N -13.106 36.682 -6.120 3.254 -0.479 -0.411 C03 58W 10 58W C04 C11 C 0 1 Y N N -13.107 38.030 -6.432 3.978 0.681 -0.172 C04 58W 11 58W C05 C12 C 0 1 Y N N -12.207 38.521 -7.374 3.332 1.825 0.271 C05 58W 12 58W C06 C13 C 0 1 Y N N -11.311 37.651 -7.990 1.962 1.811 0.475 C06 58W 13 58W C07 C14 C 0 1 Y N N -10.873 30.885 -9.842 -4.371 1.607 -1.371 C07 58W 14 58W C08 C15 C 0 1 N N N -9.643 34.471 -7.488 -0.790 -0.538 0.642 C08 58W 15 58W C09 C16 C 0 1 N N N -8.747 33.490 -8.164 -2.273 -0.550 0.909 C09 58W 16 58W C C17 C 0 1 Y N N -10.957 29.911 -8.852 -4.572 0.760 -2.445 C 58W 17 58W N N1 N 0 1 N N N -10.416 35.376 -8.284 -0.153 0.631 0.435 N 58W 18 58W O01 O1 O 0 1 N N N -9.726 34.485 -6.270 -0.171 -1.581 0.614 O01 58W 19 58W O02 O2 O 0 1 N N N -14.007 38.863 -5.800 5.323 0.695 -0.372 O02 58W 20 58W O O3 O 0 1 N N N -10.411 38.116 -8.922 1.327 2.931 0.910 O 58W 21 58W CL CL1 CL 0 0 N N N -14.224 36.079 -4.958 4.066 -1.910 -0.965 CL 58W 22 58W H1 H1 H 0 1 N N N -10.095 32.805 -10.385 -3.461 1.849 0.548 H1 58W 23 58W H2 H2 H 0 1 N N N -8.284 35.151 -9.505 -2.150 -2.726 1.293 H2 58W 24 58W H3 H3 H 0 1 N N N -8.219 33.534 -10.283 -3.837 -2.053 1.349 H3 58W 25 58W H4 H4 H 0 1 N N N -7.190 32.302 -7.199 -3.699 0.487 2.246 H4 58W 26 58W H5 H5 H 0 1 N N N -7.313 33.989 -6.595 -1.955 0.880 2.568 H5 58W 27 58W H6 H6 H 0 1 N N N -6.139 33.062 -9.206 -3.240 -1.467 3.652 H6 58W 28 58W H7 H7 H 0 1 N N N -6.138 34.731 -8.539 -1.468 -1.422 3.253 H7 58W 29 58W H8 H8 H 0 1 N N N -9.104 31.431 -6.465 -2.871 -1.933 -1.334 H8 58W 30 58W H9 H9 H 0 1 N N N -10.378 29.357 -6.860 -4.196 -1.177 -3.267 H9 58W 31 58W H10 H10 H 0 1 N N N -12.233 34.763 -6.486 1.324 -1.399 -0.395 H10 58W 32 58W H11 H11 H 0 1 N N N -12.204 39.571 -7.626 3.896 2.727 0.456 H11 58W 33 58W H12 H12 H 0 1 N N N -11.371 30.735 -10.789 -4.791 2.602 -1.382 H12 58W 34 58W H13 H13 H 0 1 N N N -11.518 29.005 -9.029 -5.157 1.089 -3.290 H13 58W 35 58W H14 H14 H 0 1 N N N -10.328 35.362 -9.280 -0.653 1.462 0.425 H14 58W 36 58W H15 H15 H 0 1 N N N -14.537 38.357 -5.195 5.585 0.951 -1.267 H15 58W 37 58W H16 H16 H 0 1 N N N -10.530 39.051 -9.038 1.270 3.003 1.872 H16 58W 38 # 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 58W C07 C10 DOUB Y N 1 58W C07 C SING Y N 2 58W C10 C11 SING Y N 3 58W C12 C14 SING N N 4 58W C12 C09 SING N N 5 58W O C06 SING N N 6 58W C C16 DOUB Y N 7 58W C14 C13 SING N N 8 58W C11 C09 SING N N 9 58W C11 C15 DOUB Y N 10 58W N C01 SING N N 11 58W N C08 SING N N 12 58W C09 C08 SING N N 13 58W C09 C13 SING N N 14 58W C06 C01 DOUB Y N 15 58W C06 C05 SING Y N 16 58W C01 C02 SING Y N 17 58W C16 C15 SING Y N 18 58W C08 O01 DOUB N N 19 58W C05 C04 DOUB Y N 20 58W C02 C03 DOUB Y N 21 58W C04 C03 SING Y N 22 58W C04 O02 SING N N 23 58W C03 CL SING N N 24 58W C10 H1 SING N N 25 58W C12 H2 SING N N 26 58W C12 H3 SING N N 27 58W C13 H4 SING N N 28 58W C13 H5 SING N N 29 58W C14 H6 SING N N 30 58W C14 H7 SING N N 31 58W C15 H8 SING N N 32 58W C16 H9 SING N N 33 58W C02 H10 SING N N 34 58W C05 H11 SING N N 35 58W C07 H12 SING N N 36 58W C H13 SING N N 37 58W N H14 SING N N 38 58W O02 H15 SING N N 39 58W O H16 SING N N 40 # 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 58W SMILES ACDLabs 12.01 "c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)cccc3" 58W InChI InChI 1.03 "InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)" 58W InChIKey InChI 1.03 BOHOWRMNYYPMPP-UHFFFAOYSA-N 58W SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl" 58W SMILES CACTVS 3.385 "Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl" 58W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl" 58W SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl" # 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 58W "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide" 58W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1-phenyl-cyclobutane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 58W "Create component" 2015-08-26 RCSB 58W "Initial release" 2016-08-23 RCSB #