data_2WF # _chem_comp.id 2WF _chem_comp.name "N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-11 _chem_comp.pdbx_modified_date 2015-04-03 _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 289.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WF _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 4PTE _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 2WF C1 C1 C 0 1 Y N N -5.054 -0.853 -33.115 -3.099 -1.905 -0.049 C1 2WF 1 2WF C2 C2 C 0 1 Y N N -4.255 -0.289 -34.107 -1.836 -1.402 -0.043 C2 2WF 2 2WF C3 C3 C 0 1 Y N N -4.111 -0.907 -35.350 -1.612 -0.016 -0.006 C3 2WF 3 2WF C4 C4 C 0 1 Y N N -4.779 -2.105 -35.577 -2.673 0.870 0.026 C4 2WF 4 2WF C5 C5 C 0 1 Y N N -5.593 -2.671 -34.593 -3.984 0.372 0.021 C5 2WF 5 2WF C6 C6 C 0 1 Y N N -5.731 -2.045 -33.356 -4.198 -1.031 -0.022 C6 2WF 6 2WF C7 C7 C 0 1 Y N N -6.535 -2.627 -32.374 -5.523 -1.501 -0.027 C7 2WF 7 2WF C8 C8 C 0 1 Y N N -7.195 -3.821 -32.665 -6.539 -0.593 0.010 C8 2WF 8 2WF N9 N9 N 0 1 Y N N -7.049 -4.414 -33.870 -6.311 0.712 0.049 N9 2WF 9 2WF C10 C10 C 0 1 Y N N -6.270 -3.867 -34.831 -5.102 1.222 0.052 C10 2WF 10 2WF C11 C11 C 0 1 Y N N -3.275 -0.282 -36.417 -0.222 0.503 0.000 C11 2WF 11 2WF C12 C12 C 0 1 Y N N -2.931 -1.000 -37.561 0.031 1.878 0.043 C12 2WF 12 2WF C13 C13 C 0 1 Y N N -2.162 -0.391 -38.552 1.336 2.321 0.053 C13 2WF 13 2WF N14 N14 N 0 1 Y N N -1.777 0.900 -38.416 2.343 1.469 0.022 N14 2WF 14 2WF C15 C15 C 0 1 Y N N -2.109 1.633 -37.316 2.151 0.159 -0.019 C15 2WF 15 2WF C16 C16 C 0 1 Y N N -2.875 1.049 -36.315 0.868 -0.369 -0.031 C16 2WF 16 2WF N17 N17 N 0 1 N N N -1.703 2.921 -37.216 3.250 -0.698 -0.051 N17 2WF 17 2WF C18 C18 C 0 1 N N N -1.783 3.810 -36.202 4.496 -0.193 -0.142 C18 2WF 18 2WF O19 O19 O 0 1 N N N -2.222 3.514 -35.101 4.669 1.006 -0.105 O19 2WF 19 2WF C20 C20 C 0 1 N N N -1.276 5.213 -36.433 5.675 -1.120 -0.292 C20 2WF 20 2WF C21 C21 C 0 1 N N N -2.009 6.344 -35.709 7.064 -0.486 -0.391 C21 2WF 21 2WF C22 C22 C 0 1 N N N -0.617 5.906 -35.235 6.648 -1.221 0.885 C22 2WF 22 2WF H1 H1 H 0 1 N N N -5.148 -0.364 -32.157 -3.257 -2.973 -0.078 H1 2WF 23 2WF H2 H2 H 0 1 N N N -3.740 0.640 -33.911 -0.994 -2.078 -0.068 H2 2WF 24 2WF H3 H3 H 0 1 N N N -4.667 -2.605 -36.528 -2.494 1.934 0.055 H3 2WF 25 2WF H4 H4 H 0 1 N N N -6.644 -2.161 -31.406 -5.732 -2.560 -0.060 H4 2WF 26 2WF H5 H5 H 0 1 N N N -7.830 -4.276 -31.919 -7.559 -0.948 0.006 H5 2WF 27 2WF H6 H6 H 0 1 N N N -6.172 -4.359 -35.787 -4.966 2.293 0.081 H6 2WF 28 2WF H7 H7 H 0 1 N N N -3.258 -2.022 -37.679 -0.786 2.584 0.068 H7 2WF 29 2WF H8 H8 H 0 1 N N N -1.873 -0.950 -39.430 1.538 3.382 0.086 H8 2WF 30 2WF H9 H9 H 0 1 N N N -3.163 1.631 -35.452 0.715 -1.438 -0.060 H9 2WF 31 2WF H10 H10 H 0 1 N N N -1.265 3.278 -38.041 3.118 -1.658 -0.006 H10 2WF 32 2WF H11 H11 H 0 1 N N N -0.865 5.443 -37.427 5.492 -2.024 -0.873 H11 2WF 33 2WF H12 H12 H 0 1 N N N -2.141 7.318 -36.202 7.795 -0.973 -1.037 H12 2WF 34 2WF H13 H13 H 0 1 N N N -2.894 6.121 -35.095 7.125 0.602 -0.349 H13 2WF 35 2WF H14 H14 H 0 1 N N N -0.504 5.368 -34.282 6.436 -0.617 1.767 H14 2WF 36 2WF H15 H15 H 0 1 N N N 0.250 6.566 -35.389 7.105 -2.191 1.078 H15 2WF 37 # 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 2WF C13 N14 DOUB Y N 1 2WF C13 C12 SING Y N 2 2WF N14 C15 SING Y N 3 2WF C12 C11 DOUB Y N 4 2WF C15 N17 SING N N 5 2WF C15 C16 DOUB Y N 6 2WF N17 C18 SING N N 7 2WF C20 C18 SING N N 8 2WF C20 C21 SING N N 9 2WF C20 C22 SING N N 10 2WF C11 C16 SING Y N 11 2WF C11 C3 SING N N 12 2WF C18 O19 DOUB N N 13 2WF C21 C22 SING N N 14 2WF C4 C3 DOUB Y N 15 2WF C4 C5 SING Y N 16 2WF C3 C2 SING Y N 17 2WF C10 C5 DOUB Y N 18 2WF C10 N9 SING Y N 19 2WF C5 C6 SING Y N 20 2WF C2 C1 DOUB Y N 21 2WF N9 C8 DOUB Y N 22 2WF C6 C1 SING Y N 23 2WF C6 C7 DOUB Y N 24 2WF C8 C7 SING Y N 25 2WF C1 H1 SING N N 26 2WF C2 H2 SING N N 27 2WF C4 H3 SING N N 28 2WF C7 H4 SING N N 29 2WF C8 H5 SING N N 30 2WF C10 H6 SING N N 31 2WF C12 H7 SING N N 32 2WF C13 H8 SING N N 33 2WF C16 H9 SING N N 34 2WF N17 H10 SING N N 35 2WF C20 H11 SING N N 36 2WF C21 H12 SING N N 37 2WF C21 H13 SING N N 38 2WF C22 H14 SING N N 39 2WF C22 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 2WF SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4" 2WF InChI InChI 1.03 "InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)" 2WF InChIKey InChI 1.03 PGKFRHOTYGEBDX-UHFFFAOYSA-N 2WF SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4" 2WF SMILES CACTVS 3.385 "O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4" 2WF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4" 2WF SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4" # 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 2WF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide" 2WF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-isoquinolin-7-ylpyridin-2-yl)cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WF "Create component" 2014-03-11 RCSB 2WF "Initial release" 2015-04-08 RCSB #