data_9JG # _chem_comp.id 9JG _chem_comp.name "prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-12 _chem_comp.pdbx_modified_date 2017-04-21 _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 403.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JG _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 5MMO _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 9JG O27 O1 O 0 1 N N N -45.779 5.269 5.055 1.217 3.808 0.433 O27 9JG 1 9JG C25 C1 C 0 1 N N N -45.334 5.075 3.946 2.327 3.485 0.057 C25 9JG 2 9JG N28 N1 N 0 1 N N N -44.292 5.786 3.458 3.277 4.424 -0.123 N28 9JG 3 9JG C29 C2 C 0 1 N N N -43.622 6.872 4.189 2.972 5.833 0.133 C29 9JG 4 9JG C30 C3 C 0 1 N N N -43.127 7.924 3.230 4.213 6.683 -0.146 C30 9JG 5 9JG N22 N2 N 0 1 N N N -45.859 4.196 3.043 2.609 2.187 -0.174 N22 9JG 6 9JG C19 C4 C 0 1 Y N N -47.044 3.519 3.133 1.664 1.205 0.119 C19 9JG 7 9JG N17 N3 N 0 1 Y N N -47.574 3.053 1.951 0.450 1.571 0.524 N17 9JG 8 9JG C13 C5 C 0 1 Y N N -48.777 2.427 1.960 -0.490 0.703 0.817 C13 9JG 9 9JG C10 C6 C 0 1 Y N N -49.487 2.208 3.148 -0.237 -0.674 0.711 C10 9JG 10 9JG C16 C7 C 0 1 Y N N -47.697 3.301 4.327 2.006 -0.125 -0.023 C16 9JG 11 9JG C12 C8 C 0 1 Y N N -48.940 2.635 4.380 1.047 -1.100 0.282 C12 9JG 12 9JG C15 C9 C 0 1 Y N N -49.653 2.437 5.578 1.318 -2.483 0.168 C15 9JG 13 9JG C18 C10 C 0 1 Y N N -49.157 2.879 6.903 2.651 -2.951 -0.277 C18 9JG 14 9JG C21 C11 C 0 1 Y N N -48.519 4.103 7.061 3.348 -3.926 0.445 C21 9JG 15 9JG C24 C12 C 0 1 Y N N -48.077 4.506 8.298 4.586 -4.334 -0.006 C24 9JG 16 9JG N26 N4 N 0 1 Y N N -48.259 3.748 9.379 5.113 -3.818 -1.100 N26 9JG 17 9JG C23 C13 C 0 1 Y N N -48.895 2.559 9.301 4.489 -2.897 -1.810 C23 9JG 18 9JG C20 C14 C 0 1 Y N N -49.373 2.110 8.069 3.244 -2.435 -1.434 C20 9JG 19 9JG C14 C15 C 0 1 Y N N -50.880 1.769 5.551 0.322 -3.393 0.479 C14 9JG 20 9JG C11 C16 C 0 1 Y N N -51.399 1.316 4.346 -0.930 -2.960 0.898 C11 9JG 21 9JG C8 C17 C 0 1 Y N N -50.691 1.506 3.149 -1.217 -1.632 1.015 C8 9JG 22 9JG C6 C18 C 0 1 N N N -51.252 1.035 1.813 -2.584 -1.193 1.473 C6 9JG 23 9JG N4 N5 N 0 1 N N N -52.202 -0.038 1.970 -3.384 -0.799 0.311 N4 9JG 24 9JG C2 C19 C 0 1 N N N -53.225 -0.271 1.143 -4.650 -0.368 0.479 C2 9JG 25 9JG O1 O2 O 0 1 N N N -53.477 0.437 0.172 -5.128 -0.307 1.595 O1 9JG 26 9JG O3 O3 O 0 1 N N N -54.101 -1.421 1.372 -5.385 -0.005 -0.589 O3 9JG 27 9JG C5 C20 C 0 1 N N N -55.124 -1.657 0.385 -6.741 0.449 -0.332 C5 9JG 28 9JG C7 C21 C 0 1 N N N -56.273 -0.753 0.602 -7.389 0.801 -1.606 C7 9JG 29 9JG C9 C22 C 0 1 N N N -57.284 -0.001 0.847 -7.907 1.082 -2.622 C9 9JG 30 9JG H1 H1 H 0 1 N N N -43.956 5.559 2.544 4.163 4.166 -0.423 H1 9JG 31 9JG H2 H2 H 0 1 N N N -42.768 6.460 4.747 2.158 6.153 -0.517 H2 9JG 32 9JG H3 H3 H 0 1 N N N -44.334 7.329 4.892 2.674 5.957 1.175 H3 9JG 33 9JG H4 H4 H 0 1 N N N -42.629 8.728 3.792 3.986 7.732 0.045 H4 9JG 34 9JG H5 H5 H 0 1 N N N -42.412 7.472 2.527 5.027 6.363 0.505 H5 9JG 35 9JG H6 H6 H 0 1 N N N -43.978 8.340 2.671 4.511 6.560 -1.187 H6 9JG 36 9JG H7 H7 H 0 1 N N N -45.315 4.028 2.221 3.470 1.937 -0.544 H7 9JG 37 9JG H8 H8 H 0 1 N N N -49.199 2.088 1.026 -1.460 1.050 1.142 H8 9JG 38 9JG H9 H9 H 0 1 N N N -47.246 3.649 5.245 2.993 -0.408 -0.357 H9 9JG 39 9JG H10 H10 H 0 1 N N N -48.369 4.743 6.204 2.924 -4.352 1.342 H10 9JG 40 9JG H11 H11 H 0 1 N N N -47.572 5.456 8.396 5.132 -5.085 0.544 H11 9JG 41 9JG H12 H12 H 0 1 N N N -49.033 1.958 10.188 4.957 -2.502 -2.700 H12 9JG 42 9JG H13 H13 H 0 1 N N N -49.908 1.174 8.007 2.737 -1.684 -2.023 H13 9JG 43 9JG H14 H14 H 0 1 N N N -51.425 1.605 6.469 0.521 -4.451 0.395 H14 9JG 44 9JG H15 H15 H 0 1 N N N -52.355 0.814 4.329 -1.691 -3.688 1.135 H15 9JG 45 9JG H16 H16 H 0 1 N N N -50.421 0.683 1.184 -3.076 -2.017 1.990 H16 9JG 46 9JG H17 H17 H 0 1 N N N -51.752 1.882 1.320 -2.486 -0.346 2.151 H17 9JG 47 9JG H18 H18 H 0 1 N N N -52.087 -0.650 2.752 -3.003 -0.847 -0.580 H18 9JG 48 9JG H19 H19 H 0 1 N N N -55.465 -2.700 0.460 -7.304 -0.347 0.155 H19 9JG 49 9JG H20 H20 H 0 1 N N N -54.708 -1.479 -0.617 -6.714 1.324 0.316 H20 9JG 50 9JG H21 H21 H 0 1 N N N -58.119 0.620 1.049 -8.369 1.333 -3.530 H21 9JG 51 # 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 9JG O1 C2 DOUB N N 1 9JG C5 C7 SING N N 2 9JG C5 O3 SING N N 3 9JG C7 C9 TRIP N N 4 9JG C2 O3 SING N N 5 9JG C2 N4 SING N N 6 9JG C6 N4 SING N N 7 9JG C6 C8 SING N N 8 9JG N17 C13 DOUB Y N 9 9JG N17 C19 SING Y N 10 9JG C13 C10 SING Y N 11 9JG N22 C19 SING N N 12 9JG N22 C25 SING N N 13 9JG C19 C16 DOUB Y N 14 9JG C10 C8 DOUB Y N 15 9JG C10 C12 SING Y N 16 9JG C8 C11 SING Y N 17 9JG C30 C29 SING N N 18 9JG N28 C25 SING N N 19 9JG N28 C29 SING N N 20 9JG C25 O27 DOUB N N 21 9JG C16 C12 SING Y N 22 9JG C11 C14 DOUB Y N 23 9JG C12 C15 DOUB Y N 24 9JG C14 C15 SING Y N 25 9JG C15 C18 SING N N 26 9JG C18 C21 DOUB Y N 27 9JG C18 C20 SING Y N 28 9JG C21 C24 SING Y N 29 9JG C20 C23 DOUB Y N 30 9JG C24 N26 DOUB Y N 31 9JG C23 N26 SING Y N 32 9JG N28 H1 SING N N 33 9JG C29 H2 SING N N 34 9JG C29 H3 SING N N 35 9JG C30 H4 SING N N 36 9JG C30 H5 SING N N 37 9JG C30 H6 SING N N 38 9JG N22 H7 SING N N 39 9JG C13 H8 SING N N 40 9JG C16 H9 SING N N 41 9JG C21 H10 SING N N 42 9JG C24 H11 SING N N 43 9JG C23 H12 SING N N 44 9JG C20 H13 SING N N 45 9JG C14 H14 SING N N 46 9JG C11 H15 SING N N 47 9JG C6 H16 SING N N 48 9JG C6 H17 SING N N 49 9JG N4 H18 SING N N 50 9JG C5 H19 SING N N 51 9JG C5 H20 SING N N 52 9JG C9 H21 SING N N 53 # 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 9JG InChI InChI 1.03 "InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)" 9JG InChIKey InChI 1.03 BRRCVBAIWLLLPK-UHFFFAOYSA-N 9JG SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3" 9JG SMILES CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3" 9JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3" 9JG SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3" # 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 9JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9JG "Create component" 2016-12-12 RCSB 9JG "Initial release" 2017-04-26 RCSB #