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 
# 
