data_KW7 # _chem_comp.id KW7 _chem_comp.name "methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-02-15 _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 234.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KW7 _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 6NOJ _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 KW7 C13 C1 C 0 1 Y N N 24.125 92.101 8.953 -2.674 1.255 -0.834 C13 KW7 1 KW7 C15 C2 C 0 1 N N N 24.246 91.108 17.383 5.421 -0.074 -0.027 C15 KW7 2 KW7 C17 C3 C 0 1 Y N N 24.835 93.904 7.472 -4.645 -0.027 -0.380 C17 KW7 3 KW7 C01 C4 C 0 1 Y N N 24.459 91.660 13.612 1.763 0.335 0.065 C01 KW7 4 KW7 C02 C5 C 0 1 Y N N 24.736 92.082 11.414 -0.470 0.603 0.132 C02 KW7 5 KW7 C03 C6 C 0 1 Y N N 24.334 92.642 12.622 0.565 -0.251 -0.316 C03 KW7 6 KW7 C05 C7 C 0 1 Y N N 25.088 90.767 11.721 0.113 1.665 0.758 C05 KW7 7 KW7 C06 C8 C 0 1 Y N N 24.760 92.724 10.024 -1.926 0.383 -0.046 C06 KW7 8 KW7 C07 C9 C 0 1 N N N 24.132 91.796 15.118 3.058 -0.177 -0.177 C07 KW7 9 KW7 C08 C10 C 0 1 Y N N 25.425 93.939 9.803 -2.553 -0.699 0.574 C08 KW7 10 KW7 C14 C11 C 0 1 Y N N 25.459 94.532 8.550 -3.910 -0.898 0.404 C14 KW7 11 KW7 C16 C12 C 0 1 Y N N 24.174 92.694 7.682 -4.030 1.049 -0.992 C16 KW7 12 KW7 F12 F1 F 0 1 N N N 26.048 94.554 10.853 -1.834 -1.550 1.339 F12 KW7 13 KW7 N04 N1 N 0 1 Y N N 24.914 90.560 13.014 1.459 1.516 0.723 N04 KW7 14 KW7 N09 N2 N 0 1 N N N 23.861 93.988 12.818 0.411 -1.447 -1.007 N09 KW7 15 KW7 O10 O1 O 0 1 N N N 23.564 92.749 15.582 3.195 -1.229 -0.774 O10 KW7 16 KW7 O11 O2 O 0 1 N N N 24.475 90.778 16.026 4.143 0.501 0.253 O11 KW7 17 KW7 H1 H1 H 0 1 N N N 23.599 91.169 9.099 -2.194 2.094 -1.316 H1 KW7 18 KW7 H2 H2 H 0 1 N N N 24.540 90.262 18.021 5.487 -1.057 0.439 H2 KW7 19 KW7 H3 H3 H 0 1 N N N 24.842 91.993 17.651 5.547 -0.174 -1.105 H3 KW7 20 KW7 H4 H4 H 0 1 N N N 23.178 91.326 17.532 6.205 0.570 0.372 H4 KW7 21 KW7 H5 H5 H 0 1 N N N 24.863 94.349 6.488 -5.706 -0.184 -0.507 H5 KW7 22 KW7 H6 H6 H 0 1 N N N 25.446 90.034 11.013 -0.414 2.492 1.210 H6 KW7 23 KW7 H7 H7 H 0 1 N N N 25.966 95.475 8.409 -4.396 -1.737 0.880 H7 KW7 24 KW7 H8 H8 H 0 1 N N N 23.690 92.204 6.850 -4.609 1.725 -1.603 H8 KW7 25 KW7 H9 H9 H 0 1 N N N 25.099 89.695 13.481 2.105 2.134 1.099 H9 KW7 26 KW7 H10 H10 H 0 1 N N N 23.640 94.127 13.783 -0.477 -1.770 -1.226 H10 KW7 27 KW7 H11 H11 H 0 1 N N N 24.572 94.635 12.543 1.191 -1.959 -1.270 H11 KW7 28 # 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 KW7 C17 C16 DOUB Y N 1 KW7 C17 C14 SING Y N 2 KW7 C16 C13 SING Y N 3 KW7 C14 C08 DOUB Y N 4 KW7 C13 C06 DOUB Y N 5 KW7 C08 C06 SING Y N 6 KW7 C08 F12 SING N N 7 KW7 C06 C02 SING N N 8 KW7 C02 C05 DOUB Y N 9 KW7 C02 C03 SING Y N 10 KW7 C05 N04 SING Y N 11 KW7 C03 N09 SING N N 12 KW7 C03 C01 DOUB Y N 13 KW7 N04 C01 SING Y N 14 KW7 C01 C07 SING N N 15 KW7 C07 O10 DOUB N N 16 KW7 C07 O11 SING N N 17 KW7 O11 C15 SING N N 18 KW7 C13 H1 SING N N 19 KW7 C15 H2 SING N N 20 KW7 C15 H3 SING N N 21 KW7 C15 H4 SING N N 22 KW7 C17 H5 SING N N 23 KW7 C05 H6 SING N N 24 KW7 C14 H7 SING N N 25 KW7 C16 H8 SING N N 26 KW7 N04 H9 SING N N 27 KW7 N09 H10 SING N N 28 KW7 N09 H11 SING N N 29 # 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 KW7 SMILES ACDLabs 12.01 "c2c(c1cnc(C(=O)OC)c1N)c(F)ccc2" KW7 InChI InChI 1.03 "InChI=1S/C12H11FN2O2/c1-17-12(16)11-10(14)8(6-15-11)7-4-2-3-5-9(7)13/h2-6,15H,14H2,1H3" KW7 InChIKey InChI 1.03 GWTUPBOJWRLEIN-UHFFFAOYSA-N KW7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1[nH]cc(c1N)c2ccccc2F" KW7 SMILES CACTVS 3.385 "COC(=O)c1[nH]cc(c1N)c2ccccc2F" KW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(c(c[nH]1)c2ccccc2F)N" KW7 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(c(c[nH]1)c2ccccc2F)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 KW7 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate" KW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 3-azanyl-4-(2-fluorophenyl)-1~{H}-pyrrole-2-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 KW7 "Create component" 2019-01-18 RCSB KW7 "Initial release" 2019-02-20 RCSB #