data_87S # _chem_comp.id 87S _chem_comp.name "5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-06-23 _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 326.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87S _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 5UES _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 87S C4 C1 C 0 1 Y N N -17.798 11.167 3.264 -1.212 -2.351 -0.294 C4 87S 1 87S C5 C2 C 0 1 Y N N -14.739 10.303 4.658 -2.469 0.603 -1.073 C5 87S 2 87S C6 C3 C 0 1 Y N N -14.126 12.571 5.177 -2.501 0.244 1.302 C6 87S 3 87S C7 C4 C 0 1 Y N N -13.916 9.833 5.655 -3.803 0.961 -1.035 C7 87S 4 87S C8 C5 C 0 1 Y N N -13.300 12.097 6.175 -3.832 0.614 1.337 C8 87S 5 87S C10 C6 C 0 1 Y N N -16.099 10.670 1.615 1.137 -1.834 -0.163 C10 87S 6 87S C13 C7 C 0 1 Y N N -16.510 11.314 2.776 -0.199 -1.420 -0.130 C13 87S 7 87S C15 C8 C 0 1 Y N N -14.760 10.819 1.062 2.226 -0.848 0.011 C15 87S 8 87S C17 C9 C 0 1 N N N -11.388 12.128 0.355 3.940 2.359 -0.429 C17 87S 9 87S C1 C10 C 0 1 Y N N -18.277 9.653 1.478 0.418 -4.098 -0.516 C1 87S 10 87S C2 C11 C 0 1 Y N N -18.686 10.337 2.609 -0.903 -3.685 -0.484 C2 87S 11 87S C3 C12 C 0 1 Y N N -16.996 9.817 0.990 1.438 -3.182 -0.360 C3 87S 12 87S C9 C13 C 0 1 Y N N -13.796 11.799 1.202 2.254 0.403 -0.514 C9 87S 13 87S C11 C14 C 0 1 Y N N -12.639 11.420 0.470 3.473 1.001 -0.100 C11 87S 14 87S C12 C15 C 0 1 Y N N -14.852 11.663 4.430 -1.814 0.243 0.096 C12 87S 15 87S C14 C16 C 0 1 Y N N -13.207 10.739 6.406 -4.484 0.967 0.169 C14 87S 16 87S C16 C17 C 0 1 Y N N -12.926 10.189 -0.103 4.136 0.069 0.669 C16 87S 17 87S C18 C18 C 0 1 N N N -12.145 9.269 -0.968 5.477 0.263 1.330 C18 87S 18 87S N19 N1 N 0 1 Y N N -14.202 9.856 0.254 3.375 -1.042 0.737 N19 87S 19 87S N20 N2 N 0 1 N N N -11.334 13.278 1.122 3.180 3.165 -1.196 N20 87S 20 87S O21 O1 O 0 1 N N N -10.468 11.752 -0.358 5.011 2.752 -0.009 O21 87S 21 87S O22 O2 O 0 1 N N N -15.660 12.192 3.437 -0.503 -0.109 0.061 O22 87S 22 87S CL1 CL1 CL 0 0 N N N -12.186 10.129 7.653 -6.160 1.417 0.214 CL23 87S 23 87S H1 H1 H 0 1 N N N -18.106 11.699 4.152 -2.245 -2.035 -0.269 H1 87S 24 87S H2 H2 H 0 1 N N N -15.299 9.608 4.051 -1.937 0.598 -2.013 H2 87S 25 87S H3 H3 H 0 1 N N N -14.204 13.631 4.983 -1.992 -0.031 2.214 H3 87S 26 87S H4 H4 H 0 1 N N N -13.829 8.773 5.844 -4.314 1.236 -1.946 H4 87S 27 87S H5 H5 H 0 1 N N N -12.726 12.788 6.775 -4.363 0.627 2.277 H5 87S 28 87S H6 H6 H 0 1 N N N -18.963 8.988 0.975 0.651 -5.142 -0.665 H6 87S 29 87S H7 H7 H 0 1 N N N -19.695 10.222 2.978 -1.695 -4.408 -0.606 H7 87S 30 87S H8 H8 H 0 1 N N N -16.688 9.273 0.109 2.467 -3.509 -0.387 H8 87S 31 87S H9 H9 H 0 1 N N N -13.905 12.707 1.776 1.493 0.858 -1.131 H9 87S 32 87S H10 H10 H 0 1 N N N -12.317 9.524 -2.024 6.266 -0.060 0.652 H10 87S 33 87S H11 H11 H 0 1 N N N -11.074 9.369 -0.736 5.614 1.317 1.571 H11 87S 34 87S H12 H12 H 0 1 N N N -12.465 8.233 -0.784 5.519 -0.327 2.245 H12 87S 35 87S H13 H13 H 0 1 N N N -14.670 9.021 -0.035 3.606 -1.852 1.217 H13 87S 36 87S H14 H14 H 0 1 N N N -10.513 13.848 1.111 2.326 2.851 -1.532 H14 87S 37 87S H15 H15 H 0 1 N N N -12.116 13.539 1.688 3.488 4.059 -1.413 H15 87S 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 87S C18 C16 SING N N 1 87S O21 C17 DOUB N N 2 87S C16 N19 SING Y N 3 87S C16 C11 DOUB Y N 4 87S N19 C15 SING Y N 5 87S C17 C11 SING N N 6 87S C17 N20 SING N N 7 87S C11 C9 SING Y N 8 87S C3 C1 DOUB Y N 9 87S C3 C10 SING Y N 10 87S C15 C9 DOUB Y N 11 87S C15 C10 SING N N 12 87S C1 C2 SING Y N 13 87S C10 C13 DOUB Y N 14 87S C2 C4 DOUB Y N 15 87S C13 C4 SING Y N 16 87S C13 O22 SING N N 17 87S O22 C12 SING N N 18 87S C12 C5 DOUB Y N 19 87S C12 C6 SING Y N 20 87S C5 C7 SING Y N 21 87S C6 C8 DOUB Y N 22 87S C7 C14 DOUB Y N 23 87S C8 C14 SING Y N 24 87S C14 CL1 SING N N 25 87S C4 H1 SING N N 26 87S C5 H2 SING N N 27 87S C6 H3 SING N N 28 87S C7 H4 SING N N 29 87S C8 H5 SING N N 30 87S C1 H6 SING N N 31 87S C2 H7 SING N N 32 87S C3 H8 SING N N 33 87S C9 H9 SING N N 34 87S C18 H10 SING N N 35 87S C18 H11 SING N N 36 87S C18 H12 SING N N 37 87S N19 H13 SING N N 38 87S N20 H14 SING N N 39 87S N20 H15 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 87S SMILES ACDLabs 12.01 "c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3)Cl" 87S InChI InChI 1.03 "InChI=1S/C18H15ClN2O2/c1-11-15(18(20)22)10-16(21-11)14-4-2-3-5-17(14)23-13-8-6-12(19)7-9-13/h2-10,21H,1H3,(H2,20,22)" 87S InChIKey InChI 1.03 VYHWNVJEEBHTKR-UHFFFAOYSA-N 87S SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(Cl)cc3" 87S SMILES CACTVS 3.385 "Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(Cl)cc3" 87S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3)Cl)C(=O)N" 87S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3)Cl)C(=O)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 87S "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide" 87S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-(4-chloranylphenoxy)phenyl]-2-methyl-1~{H}-pyrrole-3-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 87S "Create component" 2017-01-11 RCSB 87S "Initial release" 2017-06-28 RCSB #